N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide

C21H20FN3O4 — CID 110307304

IUPACN-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCOc3ccc(F)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C21H20FN3O4/c1-28-16-7-3-14(4-8-16)18-13-19(25-21(27)24-18)20(26)23-11-2-12-29-17-9-5-15(22)6-10-17/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyNTZHQHMDEQLMOX-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.78
Rot. Bonds8

About N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide

N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 110307304) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID110307304
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC NameN-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCOc3ccc(F)cc3)[nH]c(=O)n2)cc1
InChIInChI=1S/C21H20FN3O4/c1-28-16-7-3-14(4-8-16)18-13-19(25-21(27)24-18)20(26)23-11-2-12-29-17-9-5-15(22)6-10-17/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyNTZHQHMDEQLMOX-UHFFFAOYSA-N
XLogP2.78
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-hydroxyphenyl)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110421281
N-benzyl-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110295366
N-(3-hydroxypropyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71569743
4-(3-methoxyphenyl)-2-oxo-N-propyl-1H-pyrimidine-6-carboxamide
CID 110332321
N-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110295452
4-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]butanoic acid
CID 72910598
4-(4-methoxyphenyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2-oxo-1H-pyrimidine-6-carboxamide
CID 110426928
4-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-2-oxo-1H-pyrimidine-6-carboxamide
CID 110332223
N-[3-(4-fluorophenoxy)propyl]-4-oxo-1H-quinoline-2-carboxamide
CID 51098622
N-[4-(4-fluorophenoxy)butyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78834599
3-(4-methoxyphenyl)-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-1H-pyrazole-5-carboxamide
CID 70773903
N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 71713187

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide (CID 110307304) is N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide is COc1ccc(-c2cc(C(=O)NCCCOc3ccc(F)cc3)[nH]c(=O)n2)cc1.
What is the InChIKey of N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is NTZHQHMDEQLMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-28-16-7-3-14(4-8-16)18-13-19(25-21(27)24-18)20(26)23-11-2-12-29-17-9-5-15(22)6-10-17/h3-10,13H,2,11-12H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide?
N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenoxy)propyl]-4-(4-methoxyphenyl)-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 110307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).