tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine

C29H32Cl2N6O2 — CID 157383062

IUPACtert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClN3O2.C12H12ClN3/c1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11/h5-8,10H,9H2,1-4H3,(H,19,22);2-5,7H,6,14H2,1H3
InChIKeyBLCPFINCIGYWJF-UHFFFAOYSA-N
MW567.52 g/mol
LogP6.69
Rot. Bonds5

About tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine

tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine (PubChem CID 157383062) has the molecular formula C29H32Cl2N6O2 and a molecular weight of 567.52 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine
PubChem CID157383062
Molecular FormulaC29H32Cl2N6O2
Molecular Weight567.52 g/mol
Exact Mass566.20
IUPAC Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H20ClN3O2.C12H12ClN3/c1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11/h5-8,10H,9H2,1-4H3,(H,19,22);2-5,7H,6,14H2,1H3
InChIKeyBLCPFINCIGYWJF-UHFFFAOYSA-N
XLogP6.69
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl [(1R)-2-({6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl}amino)-1-phenylethyl]carbamate
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tert-butyl N-[2-[4-[2-(3-chloro-4-fluoroanilino)-5-cyanopyrimidin-4-yl]phenyl]propyl]carbamate
CID 53721984
tert-butyl N-[2-[[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1-phenylethyl]carbamate
CID 67957721
tert-butyl N-[2-[5-(4-chlorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
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tert-butyl N-[(2S)-2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
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tert-butyl N-[2-(3,5-difluorophenyl)-2-(5-isoquinolin-6-ylpyrimidin-4-yl)ethyl]carbamate
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tert-butyl N-[2-[4-(2,5-dichloropyrimidin-4-yl)-2-fluorophenyl]propyl]carbamate
CID 88001811
Tert-butyl (4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylbenzyl)carbamate
CID 118139670
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methyl]carbamate
CID 118139705
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine?
The IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine (CID 157383062) is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine.
What is the SMILES notation for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine?
The canonical SMILES for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine is Cc1cc(-c2cc(Cl)ncn2)ccc1CN.Cc1cc(-c2cc(Cl)ncn2)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine?
The InChIKey is BLCPFINCIGYWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2.C12H12ClN3/c1-11-7-12(14-8-15(18)21-10-20-14)5-6-13(11)9-19-16(22)23-17(2,3)4;1-8-4-9(2-3-10(8)6-14)11-5-12(13)16-7-15-11/h5-8,10H,9H2,1-4H3,(H,19,22);2-5,7H,6,14H2,1H3.
What are the key properties of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine?
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine has a molecular weight of 567.52 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methanamine is sourced from PubChem (CID 157383062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).