N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide

C23H24N4O4 — CID 174239578

IUPACN-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccnc(-c3ccc(OC(C)C)cc3)n2)cc(OC)c1
InChIInChI=1S/C23H24N4O4/c1-15(2)31-18-7-5-17(6-8-18)22-24-10-9-21(26-22)23(28)27-25-14-16-11-19(29-3)13-20(12-16)30-4/h5-15H,1-4H3,(H,27,28)
InChIKeyLGABDIUYXJPBQQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.71
Rot. Bonds8

About N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide

N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide (PubChem CID 174239578) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
PubChem CID174239578
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC NameN-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1cc(C=NNC(=O)c2ccnc(-c3ccc(OC(C)C)cc3)n2)cc(OC)c1
InChIInChI=1S/C23H24N4O4/c1-15(2)31-18-7-5-17(6-8-18)22-24-10-9-21(26-22)23(28)27-25-14-16-11-19(29-3)13-20(12-16)30-4/h5-15H,1-4H3,(H,27,28)
InChIKeyLGABDIUYXJPBQQ-UHFFFAOYSA-N
XLogP3.71
TPSA94.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(Z)-(3,5-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215270
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzamide
CID 9215527
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 174239575
6-(4-chlorophenyl)-N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 167451022
N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)-4-fluoropyridine-2-carboxamide
CID 174239572
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 171771767
N-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 167451113
4-methoxy-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 40551611
6-(4-butoxyphenyl)-N-[(3,5-dimethoxyphenyl)methylideneamino]pyrazine-2-carboxamide
CID 175559912
4-methyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509123
5-chloro-N-[(3,5-dimethoxyphenyl)methylideneamino]-6-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 175559849
3,5-dimethoxy-N-[[4-(2-methylpropoxy)phenyl]methylideneamino]benzamide
CID 5236851

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide (CID 174239578) is N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide is COc1cc(C=NNC(=O)c2ccnc(-c3ccc(OC(C)C)cc3)n2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is LGABDIUYXJPBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15(2)31-18-7-5-17(6-8-18)22-24-10-9-21(26-22)23(28)27-25-14-16-11-19(29-3)13-20(12-16)30-4/h5-15H,1-4H3,(H,27,28).
What are the key properties of N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide?
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-yloxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 174239578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).