N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C17H20N4O3 — CID 70765485

IUPACN-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)CCCNC(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-11-5-7-12(8-6-11)15-20-10-13(17(24)21-15)16(23)19-9-3-4-14(22)18-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyYCDXUVATIUVXPD-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.00
Rot. Bonds6

About N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 70765485) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID70765485
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC NameN-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCNC(=O)CCCNC(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C17H20N4O3/c1-11-5-7-12(8-6-11)15-20-10-13(17(24)21-15)16(23)19-9-3-4-14(22)18-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyYCDXUVATIUVXPD-UHFFFAOYSA-N
XLogP1.00
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 70765485) is N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is CNC(=O)CCCNC(=O)c1cnc(-c2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is YCDXUVATIUVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-5-7-12(8-6-11)15-20-10-13(17(24)21-15)16(23)19-9-3-4-14(22)18-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21,24).
What are the key properties of N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 328.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylamino)-4-oxobutyl]-2-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70765485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).