N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide

C17H18F2N4O3S — CID 109261795

IUPACN-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)Nc2ccc(F)c(F)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F2N4O3S/c1-2-23(13-5-6-27(25,26)10-13)17-20-8-11(9-21-17)16(24)22-12-3-4-14(18)15(19)7-12/h3-4,7-9,13H,2,5-6,10H2,1H3,(H,22,24)
InChIKeyCWHSNMIQYLFIDW-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.02
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide

N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide (PubChem CID 109261795) has the molecular formula C17H18F2N4O3S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
PubChem CID109261795
Molecular FormulaC17H18F2N4O3S
Molecular Weight396.42 g/mol
Exact Mass396.11
IUPAC NameN-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
SMILESCCN(c1ncc(C(=O)Nc2ccc(F)c(F)c2)cn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18F2N4O3S/c1-2-23(13-5-6-27(25,26)10-13)17-20-8-11(9-21-17)16(24)22-12-3-4-14(18)15(19)7-12/h3-4,7-9,13H,2,5-6,10H2,1H3,(H,22,24)
InChIKeyCWHSNMIQYLFIDW-UHFFFAOYSA-N
XLogP2.02
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-difluorobenzamide
CID 113014143
N-(4-cyanophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261793
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259116
4-N-(3,4-difluorophenyl)-2-N-(1,1-dioxothiolan-3-yl)-2-N-ethylpyrimidine-2,4-diamine
CID 112897727
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247709
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-methoxypropyl)pyrimidine-5-carboxamide
CID 109251715
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)pyrimidine-4-carboxamide
CID 109310102
N-(3,4-difluorophenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267710
N-[6-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-pyridinyl]-3,4-dimethylbenzamide
CID 113014133
N-(3,4-difluorophenyl)-2-(dimethylamino)pyrimidine-5-carboxamide
CID 53007857
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(3-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109331910
N-(4-acetylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-5-carboxamide
CID 109261044

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide (CID 109261795) is N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide is CCN(c1ncc(C(=O)Nc2ccc(F)c(F)c2)cn1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
The InChIKey is CWHSNMIQYLFIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O3S/c1-2-23(13-5-6-27(25,26)10-13)17-20-8-11(9-21-17)16(24)22-12-3-4-14(18)15(19)7-12/h3-4,7-9,13H,2,5-6,10H2,1H3,(H,22,24).
What are the key properties of N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide?
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 109261795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).