5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide

C17H20ClN3O — CID 86858496

IUPAC5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1ccccc1CN(C)C(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C17H20ClN3O/c1-11(2)16-19-9-14(18)15(20-16)17(22)21(4)10-13-8-6-5-7-12(13)3/h5-9,11H,10H2,1-4H3
InChIKeyCWRBSISESFYNOB-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.83
Rot. Bonds4

About 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 86858496) has the molecular formula C17H20ClN3O and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID86858496
Molecular FormulaC17H20ClN3O
Molecular Weight317.82 g/mol
Exact Mass317.13
IUPAC Name5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1ccccc1CN(C)C(=O)c1nc(C(C)C)ncc1Cl
InChIInChI=1S/C17H20ClN3O/c1-11(2)16-19-9-14(18)15(20-16)17(22)21(4)10-13-8-6-5-7-12(13)3/h5-9,11H,10H2,1-4H3
InChIKeyCWRBSISESFYNOB-UHFFFAOYSA-N
XLogP3.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-N-methyl-2-propan-2-yl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 62017148
5-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 62014792
5-chloro-N-(2-methoxypropyl)-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 112754436
5-chloro-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62014799
5-chloro-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 62016557
5-chloro-N-ethyl-N-phenyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 62020747
5-chloro-N,N-bis(2-methylpropyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62015370
6-chloro-N-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 60631168
N-(1-aminopropan-2-yl)-5-chloro-N-methyl-2-propan-2-ylpyrimidine-4-carboxamide;hydrochloride
CID 119581566
[5-[methyl-[(2-methylphenyl)methyl]amino]-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62088677
5-chloro-6-hydrazinyl-N-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 62249151
5-chloro-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-propan-2-ylpyrimidine-4-carboxamide
CID 86858519

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 86858496) is 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide is Cc1ccccc1CN(C)C(=O)c1nc(C(C)C)ncc1Cl.
What is the InChIKey of 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is CWRBSISESFYNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O/c1-11(2)16-19-9-14(18)15(20-16)17(22)21(4)10-13-8-6-5-7-12(13)3/h5-9,11H,10H2,1-4H3.
What are the key properties of 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 317.82 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[(2-methylphenyl)methyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 86858496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).