N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

C18H22N4O3 — CID 109361212

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCc2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-5-8-19-17-10-14(21-12(2)22-17)18(23)20-11-13-6-7-15(24-3)16(9-13)25-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,20,23)(H,19,21,22)
InChIKeyMMEOLABBJWNPBB-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.33
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109361212) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109361212
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCc2ccc(OC)c(OC)c2)nc(C)n1
InChIInChI=1S/C18H22N4O3/c1-5-8-19-17-10-14(21-12(2)22-17)18(23)20-11-13-6-7-15(24-3)16(9-13)25-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,20,23)(H,19,21,22)
InChIKeyMMEOLABBJWNPBB-UHFFFAOYSA-N
XLogP2.33
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methoxyethyl)-2-methylpyrimidine-4-carboxamide
CID 109364849
N-[(3,4-dimethoxyphenyl)methyl]-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367956
6-(cyclohexylamino)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109363819
6-[(3,4-dimethoxyphenyl)methylamino]-2-methyl-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109372823
N-[(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370347
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109339467
6-[butyl(methyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109372834
2-methyl-N-(3-methylbutyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361234
2-methyl-N-(4-methylphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361248
6-(2-methoxyethylamino)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109364634
N-[(2-methoxyphenyl)methyl]-6-[(2-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370200
N-[(2-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidine-4-carboxamide
CID 109370274

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109361212) is N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)NCc2ccc(OC)c(OC)c2)nc(C)n1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is MMEOLABBJWNPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-8-19-17-10-14(21-12(2)22-17)18(23)20-11-13-6-7-15(24-3)16(9-13)25-4/h5-7,9-10H,1,8,11H2,2-4H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109361212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).