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

C19H33N5O3 — CID 72548339

IUPAC2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCCCCO)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H33N5O3/c1-2-3-10-21-19-22-13-16(18(27)20-11-4-5-12-25)17(24-19)23-14-6-8-15(26)9-7-14/h13-15,25-26H,2-12H2,1H3,(H,20,27)(H2,21,22,23,24)
InChIKeyKXCLRKUNAJUNMT-UHFFFAOYSA-N
MW379.51 g/mol
LogP1.91
Rot. Bonds11

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

2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (PubChem CID 72548339) has the molecular formula C19H33N5O3 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
PubChem CID72548339
Molecular FormulaC19H33N5O3
Molecular Weight379.51 g/mol
Exact Mass379.26
IUPAC Name2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCCCCO)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C19H33N5O3/c1-2-3-10-21-19-22-13-16(18(27)20-11-4-5-12-25)17(24-19)23-14-6-8-15(26)9-7-14/h13-15,25-26H,2-12H2,1H3,(H,20,27)(H2,21,22,23,24)
InChIKeyKXCLRKUNAJUNMT-UHFFFAOYSA-N
XLogP1.91
TPSA119.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 51.91
H-Bond Donors ≤ 55
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)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide (CID 72548339) is 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCCCCO)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
The InChIKey is KXCLRKUNAJUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3/c1-2-3-10-21-19-22-13-16(18(27)20-11-4-5-12-25)17(24-19)23-14-6-8-15(26)9-7-14/h13-15,25-26H,2-12H2,1H3,(H,20,27)(H2,21,22,23,24).
What are the key properties of 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide?
2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-(4-hydroxybutyl)-4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 72548339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).