2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide

C20H36N6O2 — CID 72548581

IUPAC2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCCCN2CCOCC2)c(NCCCC)n1
InChIInChI=1S/C20H36N6O2/c1-3-5-8-21-18-17(16-24-20(25-18)23-9-6-4-2)19(27)22-10-7-11-26-12-14-28-15-13-26/h16H,3-15H2,1-2H3,(H,22,27)(H2,21,23,24,25)
InChIKeyLRJSMFZRJXZVJQ-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.35
Rot. Bonds13

About 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide

2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide (PubChem CID 72548581) has the molecular formula C20H36N6O2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
PubChem CID72548581
Molecular FormulaC20H36N6O2
Molecular Weight392.55 g/mol
Exact Mass392.29
IUPAC Name2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NCCCN2CCOCC2)c(NCCCC)n1
InChIInChI=1S/C20H36N6O2/c1-3-5-8-21-18-17(16-24-20(25-18)23-9-6-4-2)19(27)22-10-7-11-26-12-14-28-15-13-26/h16H,3-15H2,1-2H3,(H,22,27)(H2,21,23,24,25)
InChIKeyLRJSMFZRJXZVJQ-UHFFFAOYSA-N
XLogP2.35
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.35
H-Bond Donors ≤ 53
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 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide (CID 72548581) is 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NCCCN2CCOCC2)c(NCCCC)n1.
What is the InChIKey of 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
The InChIKey is LRJSMFZRJXZVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O2/c1-3-5-8-21-18-17(16-24-20(25-18)23-9-6-4-2)19(27)22-10-7-11-26-12-14-28-15-13-26/h16H,3-15H2,1-2H3,(H,22,27)(H2,21,23,24,25).
What are the key properties of 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide?
2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide has a molecular weight of 392.55 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(butylamino)-N-(3-morpholin-4-ylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 72548581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).