2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide

C25H36N6O3 — CID 72793337

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36N6O3/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-6-10-21(32)11-7-18)24(33)29-19-4-8-20(9-5-19)31-13-15-34-16-14-31/h4-5,8-9,17-18,21,32H,2-3,6-7,10-16H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyMNAFIBDUOJAZPP-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.49
Rot. Bonds9

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide (PubChem CID 72793337) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
PubChem CID72793337
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C25H36N6O3/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-6-10-21(32)11-7-18)24(33)29-19-4-8-20(9-5-19)31-13-15-34-16-14-31/h4-5,8-9,17-18,21,32H,2-3,6-7,10-16H2,1H3,(H,29,33)(H2,26,27,28,30)
InChIKeyMNAFIBDUOJAZPP-UHFFFAOYSA-N
XLogP3.49
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide (CID 72793337) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)Nc2ccc(N3CCOCC3)cc2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
The InChIKey is MNAFIBDUOJAZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-2-3-12-26-25-27-17-22(23(30-25)28-18-6-10-21(32)11-7-18)24(33)29-19-4-8-20(9-5-19)31-13-15-34-16-14-31/h4-5,8-9,17-18,21,32H,2-3,6-7,10-16H2,1H3,(H,29,33)(H2,26,27,28,30).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide has a molecular weight of 468.60 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(4-morpholin-4-ylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).