2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide

C23H40N6O2 — CID 72793255

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(C(C)C)CC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H40N6O2/c1-4-5-12-24-23-25-15-20(21(28-23)26-17-6-8-19(30)9-7-17)22(31)27-18-10-13-29(14-11-18)16(2)3/h15-19,30H,4-14H2,1-3H3,(H,27,31)(H2,24,25,26,28)
InChIKeyCXDXWPGEWIRDBS-UHFFFAOYSA-N
MW432.61 g/mol
LogP3.01
Rot. Bonds9

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide (PubChem CID 72793255) has the molecular formula C23H40N6O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide
PubChem CID72793255
Molecular FormulaC23H40N6O2
Molecular Weight432.61 g/mol
Exact Mass432.32
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCN(C(C)C)CC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C23H40N6O2/c1-4-5-12-24-23-25-15-20(21(28-23)26-17-6-8-19(30)9-7-17)22(31)27-18-10-13-29(14-11-18)16(2)3/h15-19,30H,4-14H2,1-3H3,(H,27,31)(H2,24,25,26,28)
InChIKeyCXDXWPGEWIRDBS-UHFFFAOYSA-N
XLogP3.01
TPSA102.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.01
H-Bond Donors ≤ 54
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 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide (CID 72793255) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCN(C(C)C)CC2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide?
The InChIKey is CXDXWPGEWIRDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O2/c1-4-5-12-24-23-25-15-20(21(28-23)26-17-6-8-19(30)9-7-17)22(31)27-18-10-13-29(14-11-18)16(2)3/h15-19,30H,4-14H2,1-3H3,(H,27,31)(H2,24,25,26,28).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide has a molecular weight of 432.61 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(1-propan-2-ylpiperidin-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).