N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide

C18H20FN3O3S — CID 58894053

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2(C)CCCS2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C18H20FN3O3S/c1-18(8-3-9-26-18)17-21-13(14(23)16(25)22(17)2)15(24)20-10-11-4-6-12(19)7-5-11/h4-7,23H,3,8-10H2,1-2H3,(H,20,24)
InChIKeySJTGUAIXCKNKQQ-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.30
Rot. Bonds4

About N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 58894053) has the molecular formula C18H20FN3O3S and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID58894053
Molecular FormulaC18H20FN3O3S
Molecular Weight377.44 g/mol
Exact Mass377.12
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C2(C)CCCS2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C18H20FN3O3S/c1-18(8-3-9-26-18)17-21-13(14(23)16(25)22(17)2)15(24)20-10-11-4-6-12(19)7-5-11/h4-7,23H,3,8-10H2,1-2H3,(H,20,24)
InChIKeySJTGUAIXCKNKQQ-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide (CID 58894053) is N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide is Cn1c(C2(C)CCCS2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is SJTGUAIXCKNKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S/c1-18(8-3-9-26-18)17-21-13(14(23)16(25)22(17)2)15(24)20-10-11-4-6-12(19)7-5-11/h4-7,23H,3,8-10H2,1-2H3,(H,20,24).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(2-methylthiolan-2-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 58894053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).