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

C18H22N4O3 — CID 109339467

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ncn1
InChIInChI=1S/C18H22N4O3/c1-4-8-19-17-11-14(21-12-22-17)18(23)20-9-7-13-5-6-15(24-2)16(10-13)25-3/h4-6,10-12H,1,7-9H2,2-3H3,(H,20,23)(H,19,21,22)
InChIKeyKJQGAEPPPQRSER-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.06
Rot. Bonds9

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide (PubChem CID 109339467) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide
PubChem CID109339467
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide
SMILESC=CCNc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ncn1
InChIInChI=1S/C18H22N4O3/c1-4-8-19-17-11-14(21-12-22-17)18(23)20-9-7-13-5-6-15(24-2)16(10-13)25-3/h4-6,10-12H,1,7-9H2,2-3H3,(H,20,23)(H,19,21,22)
InChIKeyKJQGAEPPPQRSER-UHFFFAOYSA-N
XLogP2.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.06
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

N-benzyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109346649
N-[(3,4-dimethoxyphenyl)methyl]-6-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109350430
6-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109352305
6-[(3,4-dimethoxyphenyl)methylamino]-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109343328
N-butan-2-yl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109340809
N-cyclohexyl-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109342014
N-(2,5-dimethoxyphenyl)-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109339549
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109361212
6-[(3,4-dimethoxyphenyl)methylamino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109347409
6-[2-(4-fluorophenyl)ethylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339651
6-[2-(4-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351005
N-[2-(4-fluorophenyl)ethyl]-6-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109342768

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide (CID 109339467) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide is C=CCNc1cc(C(=O)NCCc2ccc(OC)c(OC)c2)ncn1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
The InChIKey is KJQGAEPPPQRSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-8-19-17-11-14(21-12-22-17)18(23)20-9-7-13-5-6-15(24-2)16(10-13)25-3/h4-6,10-12H,1,7-9H2,2-3H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(prop-2-enylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109339467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).