N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide

C18H21FN4O3S — CID 109369564

IUPACN-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccccc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-21-16(18(24)23(2)14-7-8-27(25,26)11-14)9-17(22-12)20-10-13-5-3-4-6-15(13)19/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyXDYUSNRORIUBRR-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.80
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide

N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 109369564) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID109369564
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCc1nc(NCc2ccccc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H21FN4O3S/c1-12-21-16(18(24)23(2)14-7-8-27(25,26)11-14)9-17(22-12)20-10-13-5-3-4-6-15(13)19/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,21,22)
InChIKeyXDYUSNRORIUBRR-UHFFFAOYSA-N
XLogP1.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109368940
6-(butylamino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109361591
6-(2,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpyrimidine-4-carboxamide
CID 109372579
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
6-[(1,1-dioxothiolan-3-yl)amino]-N-[2-(2-fluorophenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109371826
N-benzyl-6-[(2-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109368366
N-(1,1-dioxothiolan-3-yl)-1-(2-fluorophenyl)-N,5-dimethylpyrazole-3-carboxamide
CID 110411925
3-N-(1,1-dioxothiolan-3-yl)-5-N-[(2-fluorophenyl)methyl]-3-N-methyl-1,2,4-triazine-3,5-diamine
CID 112949556
2-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N,6-dimethylpyrimidine-4-carboxamide
CID 109331502
N-(1,1-dioxothiolan-3-yl)-5-[(2-methoxyphenyl)methylamino]-N-methylpyrazine-2-carboxamide
CID 109282293
N-(4-chlorophenyl)-6-[(2-fluorophenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109369606
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109211275

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide (CID 109369564) is N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide is Cc1nc(NCc2ccccc2F)cc(C(=O)N(C)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is XDYUSNRORIUBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-12-21-16(18(24)23(2)14-7-8-27(25,26)11-14)9-17(22-12)20-10-13-5-3-4-6-15(13)19/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide?
N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-[(2-fluorophenyl)methylamino]-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 109369564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).