2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide

C18H16FN5O3 — CID 70748741

IUPAC2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O)c1ccncn1
InChIInChI=1S/C18H16FN5O3/c1-11(15-6-7-20-10-22-15)23-17(25)14-8-21-16(24-18(14)26)9-27-13-4-2-12(19)3-5-13/h2-8,10-11H,9H2,1H3,(H,23,25)(H,21,24,26)
InChIKeyFFSSFGSVWSSMCH-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.77
Rot. Bonds6

About 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide

2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 70748741) has the molecular formula C18H16FN5O3 and a molecular weight of 369.36 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
PubChem CID70748741
Molecular FormulaC18H16FN5O3
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O)c1ccncn1
InChIInChI=1S/C18H16FN5O3/c1-11(15-6-7-20-10-22-15)23-17(25)14-8-21-16(24-18(14)26)9-27-13-4-2-12(19)3-5-13/h2-8,10-11H,9H2,1H3,(H,23,25)(H,21,24,26)
InChIKeyFFSSFGSVWSSMCH-UHFFFAOYSA-N
XLogP1.77
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168297
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(2-oxopiperidin-3-yl)-1H-pyrimidine-5-carboxamide
CID 70753750
2-[(4-fluorophenoxy)methyl]-6-oxo-N-[(3S)-2-oxopiperidin-3-yl]-1H-pyrimidine-5-carboxamide
CID 97136842
N-[bis(4-fluorophenyl)methyl]-2-ethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 90346975
6-oxo-2-(phenoxymethyl)-N-[1-(1,3-thiazol-2-yl)propyl]-1H-pyrimidine-5-carboxamide
CID 72841018
2-[(4-tert-butylphenoxy)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 82168285
N-(1-pyrimidin-4-ylethyl)quinazoline-8-carboxamide
CID 140575340
N-[bis(4-methoxyphenyl)methyl]-6-oxo-2-(phenylmethoxymethyl)-1H-pyrimidine-5-carboxamide
CID 89463204
6-methyl-2-oxo-N-[(1S)-1-pyridin-2-ylethyl]-1H-pyridine-3-carboxamide
CID 95976232
N-[(4-methoxyphenyl)-pyridin-4-ylmethyl]-2-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72879148
N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19467175
5-N-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-oxo-2-N-(3-oxopropyl)-1H-pyrimidine-2,5-dicarboxamide;methanol
CID 145057806

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide (CID 70748741) is 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(COc2ccc(F)cc2)[nH]c1=O)c1ccncn1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is FFSSFGSVWSSMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3/c1-11(15-6-7-20-10-22-15)23-17(25)14-8-21-16(24-18(14)26)9-27-13-4-2-12(19)3-5-13/h2-8,10-11H,9H2,1H3,(H,23,25)(H,21,24,26).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide?
2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 369.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-6-oxo-N-(1-pyrimidin-4-ylethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70748741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).