N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H23N5O3 — CID 88885706

IUPACN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2ccc(Oc3ccccc3)cc2)ccc1N
InChIInChI=1S/C25H23N5O3/c1-15-22(24(31)29-18-9-12-21(27)17(13-18)14-26)23(30-25(32)28-15)16-7-10-20(11-8-16)33-19-5-3-2-4-6-19/h2-14,23,26H,27H2,1H3,(H,29,31)(H2,28,30,32)/b26-14+
InChIKeyKHBOSVGOLBAMDZ-VULFUBBASA-N
MW441.49 g/mol
LogP4.33
Rot. Bonds6

About N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 88885706) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID88885706
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC NameN-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2ccc(Oc3ccccc3)cc2)ccc1N
InChIInChI=1S/C25H23N5O3/c1-15-22(24(31)29-18-9-12-21(27)17(13-18)14-26)23(30-25(32)28-15)16-7-10-20(11-8-16)33-19-5-3-2-4-6-19/h2-14,23,26H,27H2,1H3,(H,29,31)(H2,28,30,32)/b26-14+
InChIKeyKHBOSVGOLBAMDZ-VULFUBBASA-N
XLogP4.33
TPSA129.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-quinolin-5-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 142979674
N-(4-methoxyphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866647
(4S)-N-(3,4-difluorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7714723
N-(4-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860777
N,4-bis(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23733391
(4S)-4-(4-butoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858309
propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3723531
N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874394
(4S)-N,4-bis(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 962637
(4R)-4-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111565
(4S)-4-(4-tert-butylphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7798160
4-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3157838

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 88885706) is N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is [H]/N=C/c1cc(NC(=O)C2=C(C)NC(=O)NC2c2ccc(Oc3ccccc3)cc2)ccc1N.
What is the InChIKey of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is KHBOSVGOLBAMDZ-VULFUBBASA-N. The full InChI is InChI=1S/C25H23N5O3/c1-15-22(24(31)29-18-9-12-21(27)17(13-18)14-26)23(30-25(32)28-15)16-7-10-20(11-8-16)33-19-5-3-2-4-6-19/h2-14,23,26H,27H2,1H3,(H,29,31)(H2,28,30,32)/b26-14+.
What are the key properties of N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 88885706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).