1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide

C22H27FN4O3S — CID 42739255

IUPAC1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCc1nc(SC(C)C(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O3S/c1-13-18(12-15-4-6-17(23)7-5-15)21(30)26(3)22(25-13)31-14(2)20(29)27-10-8-16(9-11-27)19(24)28/h4-7,14,16H,8-12H2,1-3H3,(H2,24,28)
InChIKeyVMGMXIHDVCGORU-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.02
Rot. Bonds6

About 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide

1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide (PubChem CID 42739255) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
PubChem CID42739255
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide
SMILESCc1nc(SC(C)C(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O3S/c1-13-18(12-15-4-6-17(23)7-5-15)21(30)26(3)22(25-13)31-14(2)20(29)27-10-8-16(9-11-27)19(24)28/h4-7,14,16H,8-12H2,1-3H3,(H2,24,28)
InChIKeyVMGMXIHDVCGORU-UHFFFAOYSA-N
XLogP2.02
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide (CID 42739255) is 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide is Cc1nc(SC(C)C(=O)N2CCC(C(N)=O)CC2)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
The InChIKey is VMGMXIHDVCGORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-13-18(12-15-4-6-17(23)7-5-15)21(30)26(3)22(25-13)31-14(2)20(29)27-10-8-16(9-11-27)19(24)28/h4-7,14,16H,8-12H2,1-3H3,(H2,24,28).
What are the key properties of 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide?
1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpropanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42739255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).