N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide

C20H35N5O2 — CID 72793253

IUPACN-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)N(C)CCCC)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyXUYGOTAWDBTFJQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.28
Rot. Bonds10

About N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide

N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide (PubChem CID 72793253) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
PubChem CID72793253
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC NameN-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)N(C)CCCC)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24)
InChIKeyXUYGOTAWDBTFJQ-UHFFFAOYSA-N
XLogP3.28
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide?
The IUPAC name of N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide (CID 72793253) is N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide.
What is the SMILES notation for N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide?
The canonical SMILES for N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)N(C)CCCC)c(NC2CCC(O)CC2)n1.
What is the InChIKey of N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide?
The InChIKey is XUYGOTAWDBTFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-4-6-12-21-20-22-14-17(19(27)25(3)13-7-5-2)18(24-20)23-15-8-10-16(26)11-9-15/h14-16,26H,4-13H2,1-3H3,(H2,21,22,23,24).
What are the key properties of N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide?
N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide has a molecular weight of 377.53 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 72793253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).