6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

C17H19ClN4O3S — CID 109348683

IUPAC6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCN(C(=O)c1cc(NCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN4O3S/c1-22(14-6-7-26(24,25)10-14)17(23)15-8-16(21-11-20-15)19-9-12-2-4-13(18)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,20,21)
InChIKeyPUWSYYCNHRDYEU-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.00
Rot. Bonds5

About 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide

6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (PubChem CID 109348683) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
PubChem CID109348683
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
SMILESCN(C(=O)c1cc(NCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H19ClN4O3S/c1-22(14-6-7-26(24,25)10-14)17(23)15-8-16(21-11-20-15)19-9-12-2-4-13(18)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,20,21)
InChIKeyPUWSYYCNHRDYEU-UHFFFAOYSA-N
XLogP2.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-[(4-methoxyphenyl)methylamino]-N-methylpyrimidine-4-carboxamide
CID 109349053
5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109190084
6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109350151
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109344443
6-N-[2-(4-chlorophenyl)ethyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N-methylpyrimidine-4,6-diamine
CID 112862055
6-(3-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109352004
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
N-[(4-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109306050

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide (CID 109348683) is 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is CN(C(=O)c1cc(NCc2ccc(Cl)cc2)ncn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
The InChIKey is PUWSYYCNHRDYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-22(14-6-7-26(24,25)10-14)17(23)15-8-16(21-11-20-15)19-9-12-2-4-13(18)5-3-12/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,19,20,21).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide?
6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide has a molecular weight of 394.88 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109348683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).