N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

C20H21FN6O4 — CID 54712035

IUPACN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)c2cnc[nH]2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29)
InChIKeyGZEZCKVJTNBMTI-UHFFFAOYSA-N
MW428.42 g/mol
LogP0.94
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide

N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (PubChem CID 54712035) has the molecular formula C20H21FN6O4 and a molecular weight of 428.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
PubChem CID54712035
Molecular FormulaC20H21FN6O4
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide
SMILESCn1c(C(C)(C)NC(=O)c2cnc[nH]2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIInChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29)
InChIKeyGZEZCKVJTNBMTI-UHFFFAOYSA-N
XLogP0.94
TPSA142.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide (CID 54712035) is N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is Cn1c(C(C)(C)NC(=O)c2cnc[nH]2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
The InChIKey is GZEZCKVJTNBMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O4/c1-20(2,26-16(29)13-9-22-10-24-13)19-25-14(15(28)18(31)27(19)3)17(30)23-8-11-4-6-12(21)7-5-11/h4-7,9-10,28H,8H2,1-3H3,(H,22,24)(H,23,30)(H,26,29).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide?
N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-hydroxy-2-[2-(1H-imidazole-5-carbonylamino)propan-2-yl]-1-methyl-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 54712035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).