2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide

C20H33N5O3 — CID 72793257

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCOCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H33N5O3/c1-2-3-10-21-20-22-13-17(19(27)24-15-8-11-28-12-9-15)18(25-20)23-14-4-6-16(26)7-5-14/h13-16,26H,2-12H2,1H3,(H,24,27)(H2,21,22,23,25)
InChIKeyCVMMQZHPZPFORW-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.31
Rot. Bonds8

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

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide (PubChem CID 72793257) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide
PubChem CID72793257
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCOCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H33N5O3/c1-2-3-10-21-20-22-13-17(19(27)24-15-8-11-28-12-9-15)18(25-20)23-14-4-6-16(26)7-5-14/h13-16,26H,2-12H2,1H3,(H,24,27)(H2,21,22,23,25)
InChIKeyCVMMQZHPZPFORW-UHFFFAOYSA-N
XLogP2.31
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.31
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-(oxan-4-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide (CID 72793257) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCOCC2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide?
The InChIKey is CVMMQZHPZPFORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-2-3-10-21-20-22-13-17(19(27)24-15-8-11-28-12-9-15)18(25-20)23-14-4-6-16(26)7-5-14/h13-16,26H,2-12H2,1H3,(H,24,27)(H2,21,22,23,25).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(oxan-4-yl)pyrimidine-5-carboxamide has a molecular weight of 391.52 g/mol, XLogP of 2.31, 8 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-(oxan-4-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72793257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).