N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide

C26H30N6O — CID 56683039

IUPACN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NC1CC1
InChIInChI=1S/C26H30N6O/c33-25(27-17-20-7-3-1-4-8-20)23-18-28-26(30-24(23)29-22-11-12-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-10,18,22H,11-17,19H2,(H,27,33)(H,28,29,30)
InChIKeyAAOJXBHVOGTPTG-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.30
Rot. Bonds8

About N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide

N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide (PubChem CID 56683039) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide
PubChem CID56683039
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC NameN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NC1CC1
InChIInChI=1S/C26H30N6O/c33-25(27-17-20-7-3-1-4-8-20)23-18-28-26(30-24(23)29-22-11-12-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-10,18,22H,11-17,19H2,(H,27,33)(H,28,29,30)
InChIKeyAAOJXBHVOGTPTG-UHFFFAOYSA-N
XLogP3.30
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide (CID 56683039) is N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1NC1CC1.
What is the InChIKey of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide?
The InChIKey is AAOJXBHVOGTPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c33-25(27-17-20-7-3-1-4-8-20)23-18-28-26(30-24(23)29-22-11-12-22)32-15-13-31(14-16-32)19-21-9-5-2-6-10-21/h1-10,18,22H,11-17,19H2,(H,27,33)(H,28,29,30).
What are the key properties of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide?
N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide has a molecular weight of 442.57 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(cyclopropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56683039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).