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

C27H34N6O — CID 56683038

IUPACN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H34N6O/c1-21(2)17-28-25-24(26(34)29-18-22-9-5-3-6-10-22)19-30-27(31-25)33-15-13-32(14-16-33)20-23-11-7-4-8-12-23/h3-12,19,21H,13-18,20H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyHZLVLMGNMOJBHS-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.80
Rot. Bonds9

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

N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (PubChem CID 56683038) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
PubChem CID56683038
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC NameN-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide
SMILESCC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1
InChIInChI=1S/C27H34N6O/c1-21(2)17-28-25-24(26(34)29-18-22-9-5-3-6-10-22)19-30-27(31-25)33-15-13-32(14-16-33)20-23-11-7-4-8-12-23/h3-12,19,21H,13-18,20H2,1-2H3,(H,29,34)(H,28,30,31)
InChIKeyHZLVLMGNMOJBHS-UHFFFAOYSA-N
XLogP3.80
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.80
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-(2-methylpropylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide (CID 56683038) is N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide is CC(C)CNc1nc(N2CCN(Cc3ccccc3)CC2)ncc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
The InChIKey is HZLVLMGNMOJBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c1-21(2)17-28-25-24(26(34)29-18-22-9-5-3-6-10-22)19-30-27(31-25)33-15-13-32(14-16-33)20-23-11-7-4-8-12-23/h3-12,19,21H,13-18,20H2,1-2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide?
N-benzyl-2-(4-benzylpiperazin-1-yl)-4-(2-methylpropylamino)pyrimidine-5-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 3.80, 9 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-(2-methylpropylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 56683038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).