N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide

C19H21FN4O4S — CID 7217095

IUPACN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NC[C@H]2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H21FN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26)/t14-/m1/s1
InChIKeyQUCVKTPJAHVUFN-CQSZACIVSA-N
MW420.47 g/mol
LogP1.56
Rot. Bonds7

About N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide

N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide (PubChem CID 7217095) has the molecular formula C19H21FN4O4S and a molecular weight of 420.47 g/mol. Its IUPAC name is N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide
PubChem CID7217095
Molecular FormulaC19H21FN4O4S
Molecular Weight420.47 g/mol
Exact Mass420.13
IUPAC NameN-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide
SMILESCn1c(SCC(=O)NC[C@H]2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIInChI=1S/C19H21FN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26)/t14-/m1/s1
InChIKeyQUCVKTPJAHVUFN-CQSZACIVSA-N
XLogP1.56
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide (CID 7217095) is N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide is Cn1c(SCC(=O)NC[C@H]2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O.
What is the InChIKey of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide?
The InChIKey is QUCVKTPJAHVUFN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN4O4S/c1-24-18(27)15(17(26)23-13-6-4-12(20)5-7-13)10-22-19(24)29-11-16(25)21-9-14-3-2-8-28-14/h4-7,10,14H,2-3,8-9,11H2,1H3,(H,21,25)(H,23,26)/t14-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide?
N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-1-methyl-6-oxo-2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 7217095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).