6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide

C22H22N4O3 — CID 110525978

IUPAC6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(OCCCc3ccccc3)cc2)nc(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-16-14-20(25-22(28)24-16)21(27)26-23-15-18-9-11-19(12-10-18)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,26,27)(H,24,25,28)/b23-15+
InChIKeyRUQSYQBMTDSVQY-HZHRSRAPSA-N
MW390.44 g/mol
LogP2.85
Rot. Bonds8

About 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide

6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide (PubChem CID 110525978) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide
PubChem CID110525978
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(OCCCc3ccccc3)cc2)nc(=O)[nH]1
InChIInChI=1S/C22H22N4O3/c1-16-14-20(25-22(28)24-16)21(27)26-23-15-18-9-11-19(12-10-18)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,26,27)(H,24,25,28)/b23-15+
InChIKeyRUQSYQBMTDSVQY-HZHRSRAPSA-N
XLogP2.85
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 6889139
6-methyl-N-[(E)-[2-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-1H-pyrimidine-4-carboxamide
CID 110525976
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2-oxo-6-thiophen-2-yl-1H-pyrimidine-4-carboxamide
CID 110525617
N-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526014
N-[(E)-[4-(2-methylpropoxy)phenyl]methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525561
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526004
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-6-methyl-2-oxo-1H-pyrimidine-4-carboxamide
CID 110526005
2-(2-amino-1,3-benzothiazol-6-yl)-N-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]acetamide
CID 110522669
6-methyl-2-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrimidine-4-carboxamide
CID 110526032
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
3-(3-oxo-4H-quinoxalin-2-yl)-N-[(E)-[4-(2-phenylethoxy)phenyl]methylideneamino]propanamide
CID 110338874
N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658826

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide (CID 110525978) is 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(OCCCc3ccccc3)cc2)nc(=O)[nH]1.
What is the InChIKey of 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide?
The InChIKey is RUQSYQBMTDSVQY-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-16-14-20(25-22(28)24-16)21(27)26-23-15-18-9-11-19(12-10-18)29-13-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3,(H,26,27)(H,24,25,28)/b23-15+.
What are the key properties of 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide?
6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-oxo-N-[(E)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 110525978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).