N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

C20H25N5O4 — CID 109326312

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-14-10-16(23-20(22-14)25-8-6-24(13-26)7-9-25)19(27)21-12-15-4-5-17(28-2)18(11-15)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,27)
InChIKeyZADZVHNLOKPVLI-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.01
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 109326312) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
PubChem CID109326312
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)cc1OC
InChIInChI=1S/C20H25N5O4/c1-14-10-16(23-20(22-14)25-8-6-24(13-26)7-9-25)19(27)21-12-15-4-5-17(28-2)18(11-15)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,27)
InChIKeyZADZVHNLOKPVLI-UHFFFAOYSA-N
XLogP1.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formylpiperazin-1-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109326285
2-(4-formylpiperazin-1-yl)-6-methyl-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
CID 109326296
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230902
N-[3-(dimethylamino)propyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109325558
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944709
N-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109327232
N-benzyl-6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109327241
N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carboxamide
CID 109323722
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326024
N-[(3,4-dimethoxyphenyl)methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111768
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide (CID 109326312) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is COc1ccc(CNC(=O)c2cc(C)nc(N3CCN(C=O)CC3)n2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
The InChIKey is ZADZVHNLOKPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14-10-16(23-20(22-14)25-8-6-24(13-26)7-9-25)19(27)21-12-15-4-5-17(28-2)18(11-15)29-3/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,21,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109326312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).