tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate

C17H21ClN4O2 — CID 150471762

IUPACtert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClN4O2/c1-11-7-12(14-8-15(18)20-10-19-14)5-6-13(11)9-21-22-16(23)24-17(2,3)4/h5-8,10,21H,9H2,1-4H3,(H,22,23)
InChIKeyHRYDFBOQAUFGIJ-UHFFFAOYSA-N
MW348.83 g/mol
LogP3.63
Rot. Bonds4

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

tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate (PubChem CID 150471762) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
PubChem CID150471762
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Nametert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
SMILESCc1cc(-c2cc(Cl)ncn2)ccc1CNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H21ClN4O2/c1-11-7-12(14-8-15(18)20-10-19-14)5-6-13(11)9-21-22-16(23)24-17(2,3)4/h5-8,10,21H,9H2,1-4H3,(H,22,23)
InChIKeyHRYDFBOQAUFGIJ-UHFFFAOYSA-N
XLogP3.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
CID 118139705
tert-butyl N-[[4-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate
CID 150114562
[[4-(2-Chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamic acid
CID 150593167
[1-[2-(6-Chloropyrimidin-4-yl)-5-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150779756
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-(trifluoromethyl)phenyl]methylamino]carbamate
CID 151423485
tert-butyl N-[[2-(6-chloropyrimidin-4-yl)-4-fluorophenyl]methyl]carbamate
CID 24902028
4-[4-(1-Tert-butoxycarbonylamino-1-methylethyl)phenyl]-2,5-dichloropyrimidine
CID 18183230
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
CID 24901807
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
CID 24901808
[4-(6-Chloro-pyrimidin-4-yl)-phenyl]-carbamic acid tert-butyl ester
CID 24902045
Tert-butyl 4-((6-chloropyrimidin-4-yl)methyl)phenylcarbamate
CID 58659459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate (CID 150471762) is tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate is Cc1cc(-c2cc(Cl)ncn2)ccc1CNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
The InChIKey is HRYDFBOQAUFGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-11-7-12(14-8-15(18)20-10-19-14)5-6-13(11)9-21-22-16(23)24-17(2,3)4/h5-8,10,21H,9H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate?
tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate has a molecular weight of 348.83 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methylamino]carbamate is sourced from PubChem (CID 150471762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).