N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide

C20H20FN5O3 — CID 135978972

IUPACN-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1nc(-c2ncc(Cc3ccc(F)cc3)cn2)c(O)c(=O)[nH]1
InChIInChI=1S/C20H20FN5O3/c1-11(27)26-20(2,3)19-24-15(16(28)18(29)25-19)17-22-9-13(10-23-17)8-12-4-6-14(21)7-5-12/h4-7,9-10,28H,8H2,1-3H3,(H,26,27)(H,24,25,29)
InChIKeyVASAPTSUZDRRRJ-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.03
Rot. Bonds5

About N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide

N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide (PubChem CID 135978972) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide
PubChem CID135978972
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC NameN-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1nc(-c2ncc(Cc3ccc(F)cc3)cn2)c(O)c(=O)[nH]1
InChIInChI=1S/C20H20FN5O3/c1-11(27)26-20(2,3)19-24-15(16(28)18(29)25-19)17-22-9-13(10-23-17)8-12-4-6-14(21)7-5-12/h4-7,9-10,28H,8H2,1-3H3,(H,26,27)(H,24,25,29)
InChIKeyVASAPTSUZDRRRJ-UHFFFAOYSA-N
XLogP2.03
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-2-[2-(pyrazine-2-carbonylamino)propan-2-yl]-1H-pyrimidine-4-carboxamide
CID 135598679
4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-1-methylpyrrole-2,3-diol
CID 91261264
2-[2-(diethylamino)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598635
2-(2-amino-1-methoxypropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135598620
2-(2-aminopropan-2-yl)-6-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-3-methylpyrimidin-4-one;N-[2-[4-[3-(4-fluorophenyl)propanoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]acetamide
CID 158295423
methyl 5-acetamido-3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 10384451
2-(2-benzamidopropan-2-yl)-N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide
CID 122610194
N-[(4-fluorophenyl)methyl]-3-hydroxy-2-oxo-6-pyrimidin-5-yl-1H-pyridine-4-carboxamide
CID 54706729
2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-2-yl]-N-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 135932130
tert-butyl 2-[[3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoate;2-[[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]-2-methylpropanoic acid;3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid
CID 159531691
5-[(4-fluorophenyl)methylamino]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 132587873
5-acetyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carbaldehyde
CID 89187490

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide (CID 135978972) is N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1nc(-c2ncc(Cc3ccc(F)cc3)cn2)c(O)c(=O)[nH]1.
What is the InChIKey of N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide?
The InChIKey is VASAPTSUZDRRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-11(27)26-20(2,3)19-24-15(16(28)18(29)25-19)17-22-9-13(10-23-17)8-12-4-6-14(21)7-5-12/h4-7,9-10,28H,8H2,1-3H3,(H,26,27)(H,24,25,29).
What are the key properties of N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide?
N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide has a molecular weight of 397.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]acetamide is sourced from PubChem (CID 135978972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).