N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide

C14H13FN4O3S — CID 135700650

IUPACN-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESCC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O3S/c1-7(20)6-23-14-18-11(16)10(13(22)19-14)17-12(21)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,17,21)(H3,16,18,19,22)
InChIKeyQSQLCRMHNVLQKU-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.42
Rot. Bonds5

About N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide

N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide (PubChem CID 135700650) has the molecular formula C14H13FN4O3S and a molecular weight of 336.35 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
PubChem CID135700650
Molecular FormulaC14H13FN4O3S
Molecular Weight336.35 g/mol
Exact Mass336.07
IUPAC NameN-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide
SMILESCC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C14H13FN4O3S/c1-7(20)6-23-14-18-11(16)10(13(22)19-14)17-12(21)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,17,21)(H3,16,18,19,22)
InChIKeyQSQLCRMHNVLQKU-UHFFFAOYSA-N
XLogP1.42
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-amino-6-oxo-2-propylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714808
N-[4-amino-2-[2-(diethylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135714830
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
ethyl 4-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-3-oxobutanoate
CID 135700649
N-[4-amino-2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 136507520
(2R)-2-[[4-amino-5-[(4-fluorobenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 135700638
N-[4-amino-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]benzamide
CID 135705711
methyl 2-[[4-amino-5-[(4-methoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
CID 135700789
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
N-[4-amino-2-(2-amino-2-oxoethyl)sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-bromobenzamide
CID 135700742
N-[4-amino-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705758
N-[4-amino-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-methylbenzamide
CID 135705812

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide (CID 135700650) is N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide is CC(=O)CSc1nc(N)c(NC(=O)c2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide?
The InChIKey is QSQLCRMHNVLQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3S/c1-7(20)6-23-14-18-11(16)10(13(22)19-14)17-12(21)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,17,21)(H3,16,18,19,22).
What are the key properties of N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide?
N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide has a molecular weight of 336.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-(2-oxopropylsulfanyl)-1H-pyrimidin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 135700650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).