N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H27N3O4 — CID 3157857

IUPACN-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC#CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC
InChIInChI=1S/C25H27N3O4/c1-6-12-32-20-11-9-18(14-21(20)31-7-2)23-22(17(5)26-25(30)28-23)24(29)27-19-10-8-15(3)16(4)13-19/h1,8-11,13-14,23H,7,12H2,2-5H3,(H,27,29)(H2,26,28,30)
InChIKeyRSYCLDRYLVHZHU-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.98
Rot. Bonds7

About N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3157857) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3157857
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESC#CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC
InChIInChI=1S/C25H27N3O4/c1-6-12-32-20-11-9-18(14-21(20)31-7-2)23-22(17(5)26-25(30)28-23)24(29)27-19-10-8-15(3)16(4)13-19/h1,8-11,13-14,23H,7,12H2,2-5H3,(H,27,29)(H2,26,28,30)
InChIKeyRSYCLDRYLVHZHU-UHFFFAOYSA-N
XLogP3.98
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7453333
(4R)-4-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 94859262
(4R)-4-(3-ethoxy-4-prop-2-enoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27087934
4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2958303
4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4770389
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873512
(4R)-N-(3,5-dimethylphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7165612
(4S)-N-(2,4-dimethoxyphenyl)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40840401
(4R)-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41114807
(4S)-5-acetyl-4-(3-ethoxy-4-methoxyphenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 1081086
N-(3,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908937
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111565

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3157857) is N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is C#CCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(C)c(C)c2)cc1OCC.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RSYCLDRYLVHZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-6-12-32-20-11-9-18(14-21(20)31-7-2)23-22(17(5)26-25(30)28-23)24(29)27-19-10-8-15(3)16(4)13-19/h1,8-11,13-14,23H,7,12H2,2-5H3,(H,27,29)(H2,26,28,30).
What are the key properties of N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3157857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).