4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C25H24N4O3S — CID 4170469

IUPAC4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)cc1OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c1-16-22(24(30)28-19-9-6-12-26-14-19)23(29-25(33)27-16)18-10-11-20(31-2)21(13-18)32-15-17-7-4-3-5-8-17/h3-14,23H,15H2,1-2H3,(H,28,30)(H2,27,29,33)
InChIKeyRBNPZRCPYTZOKD-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.10
Rot. Bonds7

About 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 4170469) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID4170469
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)cc1OCc1ccccc1
InChIInChI=1S/C25H24N4O3S/c1-16-22(24(30)28-19-9-6-12-26-14-19)23(29-25(33)27-16)18-10-11-20(31-2)21(13-18)32-15-17-7-4-3-5-8-17/h3-14,23H,15H2,1-2H3,(H,28,30)(H2,27,29,33)
InChIKeyRBNPZRCPYTZOKD-UHFFFAOYSA-N
XLogP4.10
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-N-pyridin-1-ium-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3567983
(4S)-4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989826
4-(3,4-dimethoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4128119
(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-2-phenyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136668325
(4S)-4-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7460929
(4R)-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26860630
1-[(4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 124605454
N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19581386
(4S)-N-benzyl-4-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 51424404
2-methylpropyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45155018
methyl (4R)-4-(3-bromo-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1296883
(4S)-6-methyl-4-(4-phenylmethoxyphenyl)-N-pyridin-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1034010

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 4170469) is 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(C2NC(=S)NC(C)=C2C(=O)Nc2cccnc2)cc1OCc1ccccc1.
What is the InChIKey of 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is RBNPZRCPYTZOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-22(24(30)28-19-9-6-12-26-14-19)23(29-25(33)27-16)18-10-11-20(31-2)21(13-18)32-15-17-7-4-3-5-8-17/h3-14,23H,15H2,1-2H3,(H,28,30)(H2,27,29,33).
What are the key properties of 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3-phenylmethoxyphenyl)-6-methyl-N-pyridin-3-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 4170469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).