2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

C23H34N6O2 — CID 56659190

IUPAC2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCC(C)C
InChIInChI=1S/C23H34N6O2/c1-18(2)15-25-21-20(22(30)24-9-14-31-3)16-26-23(27-21)29-12-10-28(11-13-29)17-19-7-5-4-6-8-19/h4-8,16,18H,9-15,17H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyNZLJVDWKLQJNNU-UHFFFAOYSA-N
MW426.57 g/mol
LogP2.24
Rot. Bonds10

About 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide

2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (PubChem CID 56659190) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
PubChem CID56659190
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCOCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCC(C)C
InChIInChI=1S/C23H34N6O2/c1-18(2)15-25-21-20(22(30)24-9-14-31-3)16-26-23(27-21)29-12-10-28(11-13-29)17-19-7-5-4-6-8-19/h4-8,16,18H,9-15,17H2,1-3H3,(H,24,30)(H,25,26,27)
InChIKeyNZLJVDWKLQJNNU-UHFFFAOYSA-N
XLogP2.24
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-((3-Methylbutyl)amino)-3-pyridinyl)(4-(phenylmethyl)-1-piperazinyl)methanone
CID 50922681
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}ethyl)pyrimidine-5-carboxamide
CID 16108893
2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Mrt-67307
CID 44464263
2-{[(3r,4r)-3-Aminotetrahydro-2h-Pyran-4-Yl]amino}-4-[(4-Methylphenyl)amino]pyrimidine-5-Carboxamide
CID 46865656
PF-4840154
CID 53380803
(7s)-7-Amino-N-[(4-Fluorophenyl)methyl]-8-Oxo-2,9,16,18,21-Pentaazabicyclo[15.3.1]henicosa-1(21),17,19-Triene-20-Carboxamide
CID 74538669
2-((4-Morpholin-4-ylphenyl)amino)-4-((2,3,6-trifluorobenzyl)amino)pyrimidine-5-carboxamide
CID 10321901
2-(4-Morpholin-4-ylanilino)-4-[(2,4,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 44561163

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (CID 56659190) is 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is COCCNC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NCC(C)C.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is NZLJVDWKLQJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O2/c1-18(2)15-25-21-20(22(30)24-9-14-31-3)16-26-23(27-21)29-12-10-28(11-13-29)17-19-7-5-4-6-8-19/h4-8,16,18H,9-15,17H2,1-3H3,(H,24,30)(H,25,26,27).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56659190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).