2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide

C20H34N6O2 — CID 72551074

IUPAC2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H34N6O2/c1-2-3-10-22-20-23-13-17(19(28)25-15-8-11-21-12-9-15)18(26-20)24-14-4-6-16(27)7-5-14/h13-16,21,27H,2-12H2,1H3,(H,25,28)(H2,22,23,24,26)
InChIKeyZSOMRVGPVJNHFO-UHFFFAOYSA-N
MW390.53 g/mol
LogP1.89
Rot. Bonds8

About 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide

2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide (PubChem CID 72551074) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
PubChem CID72551074
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide
SMILESCCCCNc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C20H34N6O2/c1-2-3-10-22-20-23-13-17(19(28)25-15-8-11-21-12-9-15)18(26-20)24-14-4-6-16(27)7-5-14/h13-16,21,27H,2-12H2,1H3,(H,25,28)(H2,22,23,24,26)
InChIKeyZSOMRVGPVJNHFO-UHFFFAOYSA-N
XLogP1.89
TPSA111.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.89
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)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide (CID 72551074) is 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide is CCCCNc1ncc(C(=O)NC2CCNCC2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
The InChIKey is ZSOMRVGPVJNHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-2-3-10-22-20-23-13-17(19(28)25-15-8-11-21-12-9-15)18(26-20)24-14-4-6-16(27)7-5-14/h13-16,21,27H,2-12H2,1H3,(H,25,28)(H2,22,23,24,26).
What are the key properties of 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide?
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 1.89, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-piperidin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 72551074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).