(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C24H25N5O4 — CID 1240450

IUPAC(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NN=Cc2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H25N5O4/c1-13-17(16-7-5-6-8-18(16)26-13)12-25-29-23(30)21-14(2)27-24(31)28-22(21)15-9-10-19(32-3)20(11-15)33-4/h5-12,22,26H,1-4H3,(H,29,30)(H2,27,28,31)/t22-/m0/s1
InChIKeyNZHMQMFRWQQUTH-QFIPXVFZSA-N
MW447.50 g/mol
LogP3.27
Rot. Bonds6

About (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1240450) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1240450
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NN=Cc2c(C)[nH]c3ccccc23)cc1OC
InChIInChI=1S/C24H25N5O4/c1-13-17(16-7-5-6-8-18(16)26-13)12-25-29-23(30)21-14(2)27-24(31)28-22(21)15-9-10-19(32-3)20(11-15)33-4/h5-12,22,26H,1-4H3,(H,29,30)(H2,27,28,31)/t22-/m0/s1
InChIKeyNZHMQMFRWQQUTH-QFIPXVFZSA-N
XLogP3.27
TPSA116.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-methoxy-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135931425
3,4-dimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135650440
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111565
(4R)-4-(3,4-dimethoxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7453333
N-(3,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2908937
(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124503
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873512
(4S)-4-(3,4-dimethoxyphenyl)-N-(2,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1158662
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136820467
3,5-dihydroxy-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]benzamide
CID 135403084
(4S)-N-benzyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7393809
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1240450) is (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)NN=Cc2c(C)[nH]c3ccccc23)cc1OC.
What is the InChIKey of (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is NZHMQMFRWQQUTH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-13-17(16-7-5-6-8-18(16)26-13)12-25-29-23(30)21-14(2)27-24(31)28-22(21)15-9-10-19(32-3)20(11-15)33-4/h5-12,22,26H,1-4H3,(H,29,30)(H2,27,28,31)/t22-/m0/s1.
What are the key properties of (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3,4-dimethoxyphenyl)-6-methyl-N-[(2-methyl-1H-indol-3-yl)methylideneamino]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1240450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).