N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide

C21H24N4O4 — CID 109326799

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C)nc(NCc3ccco3)n2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-14-11-17(25-21(24-14)23-13-16-5-4-10-29-16)20(26)22-9-8-15-6-7-18(27-2)19(12-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyXQIMJJUPVBMTRK-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.98
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide (PubChem CID 109326799) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
PubChem CID109326799
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2cc(C)nc(NCc3ccco3)n2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-14-11-17(25-21(24-14)23-13-16-5-4-10-29-16)20(26)22-9-8-15-6-7-18(27-2)19(12-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyXQIMJJUPVBMTRK-UHFFFAOYSA-N
XLogP2.98
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109331667
2-(furan-2-ylmethylamino)-6-methyl-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109326812
2-[(3,4-dimethoxyphenyl)methylamino]-N-(2-methoxyethyl)-6-methylpyrimidine-4-carboxamide
CID 109323716
2-[(3,4-dimethoxyphenyl)methylamino]-N-(furan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109303450
N-[(3,4-dimethoxyphenyl)methyl]-6-(furan-2-ylmethylamino)-2-methylpyrimidine-4-carboxamide
CID 109367956
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
2-(furan-2-ylmethylamino)-6-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109319469
N-(furan-2-ylmethyl)-2-(2-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109327013
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 30464265
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 2954103
6-N-(furan-2-ylmethyl)-2-N-[2-(4-methoxyphenyl)ethyl]pyridine-2,6-dicarboxamide
CID 109097100
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide (CID 109326799) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide is COc1ccc(CCNC(=O)c2cc(C)nc(NCc3ccco3)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide?
The InChIKey is XQIMJJUPVBMTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-14-11-17(25-21(24-14)23-13-16-5-4-10-29-16)20(26)22-9-8-15-6-7-18(27-2)19(12-15)28-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109326799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).