tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine

C40H52BCl3N6O6 — CID 159914008

IUPACtert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(Cl)ncn1
InChIInChI=1S/C19H30BNO4.C17H20ClN3O2.C4H2Cl2N2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;5-3-1-4(6)8-2-7-3/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,19,22);1-2H
InChIKeyNXNVXNHAPIGDAI-UHFFFAOYSA-N
MW830.06 g/mol
LogP9.23
Rot. Bonds6

About tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine

tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine (PubChem CID 159914008) has the molecular formula C40H52BCl3N6O6 and a molecular weight of 830.06 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine
PubChem CID159914008
Molecular FormulaC40H52BCl3N6O6
Molecular Weight830.06 g/mol
Exact Mass828.31
IUPAC Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(Cl)ncn1
InChIInChI=1S/C19H30BNO4.C17H20ClN3O2.C4H2Cl2N2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;5-3-1-4(6)8-2-7-3/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,19,22);1-2H
InChIKeyNXNVXNHAPIGDAI-UHFFFAOYSA-N
XLogP9.23
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.06
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[6-(3-chloroanilino)pyrimidin-4-yl]phenyl]methyl]carbamate
CID 172438247
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate;2,4-dichloropyrimidine
CID 167576004
tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate
CID 24902028
tert-Butyl 4-(6-chloropyrimidin-4-yl)-2-methylbenzylcarbamate
CID 92042987
Tert-butyl (6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)carbamate
CID 122646758
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
CID 150471762
tert-butyl N-[3-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 150535280
tert-butyl N-[6-(6-chloropyrimidin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;tert-butyl N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate;4,6-dichloropyrimidine
CID 157382681
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine
CID 157383062
tert-butyl N-(3-aminophenyl)carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]benzene-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;methane
CID 157652652
tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;2,4-dichloro-5-fluoropyrimidine
CID 157675667
4-Chloro-6-(2,5-dimethylphenyl)pyrimidine;4,6-dichloropyrimidine;(2,5-dimethylphenyl)boronic acid
CID 158084876

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine?
The IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine (CID 159914008) is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine.
What is the SMILES notation for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine?
The canonical SMILES for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine is Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)OC(C)(C)C.Clc1cc(Cl)ncn1.
What is the InChIKey of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine?
The InChIKey is NXNVXNHAPIGDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO4.C17H20ClN3O2.C4H2Cl2N2/c1-13-11-15(20-24-18(5,6)19(7,8)25-20)10-9-14(13)12-21-16(22)23-17(2,3)4;1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;5-3-1-4(6)8-2-7-3/h9-11H,12H2,1-8H3,(H,21,22);5-8,10H,9H2,1-4H3,(H,19,22);1-2H.
What are the key properties of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine?
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine has a molecular weight of 830.06 g/mol, XLogP of 9.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,6-dichloropyrimidine is sourced from PubChem (CID 159914008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).