N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide

C25H37N7O — CID 86635173

IUPACN-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCNC(=O)c3cncnc3)CC2)n1
InChIInChI=1S/C25H37N7O/c1-25(2,3)24-29-21(19-7-6-8-19)15-22(30-24)32-13-11-31(12-14-32)10-5-4-9-28-23(33)20-16-26-18-27-17-20/h15-19H,4-14H2,1-3H3,(H,28,33)
InChIKeyBOXQYSJXOBRRER-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.16
Rot. Bonds8

About N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide

N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide (PubChem CID 86635173) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
PubChem CID86635173
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC NameN-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide
SMILESCC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCNC(=O)c3cncnc3)CC2)n1
InChIInChI=1S/C25H37N7O/c1-25(2,3)24-29-21(19-7-6-8-19)15-22(30-24)32-13-11-31(12-14-32)10-5-4-9-28-23(33)20-16-26-18-27-17-20/h15-19H,4-14H2,1-3H3,(H,28,33)
InChIKeyBOXQYSJXOBRRER-UHFFFAOYSA-N
XLogP3.16
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide (CID 86635173) is N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide is CC(C)(C)c1nc(C2CCC2)cc(N2CCN(CCCCNC(=O)c3cncnc3)CC2)n1.
What is the InChIKey of N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide?
The InChIKey is BOXQYSJXOBRRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O/c1-25(2,3)24-29-21(19-7-6-8-19)15-22(30-24)32-13-11-31(12-14-32)10-5-4-9-28-23(33)20-16-26-18-27-17-20/h15-19H,4-14H2,1-3H3,(H,28,33).
What are the key properties of N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide?
N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-tert-butyl-6-cyclobutylpyrimidin-4-yl)piperazin-1-yl]butyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 86635173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).