3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol

C22H33N5O — CID 144944295

IUPAC3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CCCO)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H33N5O/c1-2-3-13-23-22-25-16-19(20-12-11-17(15-24-20)8-7-14-28)21(27-22)26-18-9-5-4-6-10-18/h11-12,15-16,18,28H,2-10,13-14H2,1H3,(H2,23,25,26,27)
InChIKeyCILZAPWPVBZIDW-UHFFFAOYSA-N
MW383.54 g/mol
LogP4.42
Rot. Bonds10

About 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol

3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol (PubChem CID 144944295) has the molecular formula C22H33N5O and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol
PubChem CID144944295
Molecular FormulaC22H33N5O
Molecular Weight383.54 g/mol
Exact Mass383.27
IUPAC Name3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol
SMILESCCCCNc1ncc(-c2ccc(CCCO)cn2)c(NC2CCCCC2)n1
InChIInChI=1S/C22H33N5O/c1-2-3-13-23-22-25-16-19(20-12-11-17(15-24-20)8-7-14-28)21(27-22)26-18-9-5-4-6-10-18/h11-12,15-16,18,28H,2-10,13-14H2,1H3,(H2,23,25,26,27)
InChIKeyCILZAPWPVBZIDW-UHFFFAOYSA-N
XLogP4.42
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 54.42
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 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol?
The IUPAC name of 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol (CID 144944295) is 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol.
What is the SMILES notation for 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol?
The canonical SMILES for 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol is CCCCNc1ncc(-c2ccc(CCCO)cn2)c(NC2CCCCC2)n1.
What is the InChIKey of 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol?
The InChIKey is CILZAPWPVBZIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O/c1-2-3-13-23-22-25-16-19(20-12-11-17(15-24-20)8-7-14-28)21(27-22)26-18-9-5-4-6-10-18/h11-12,15-16,18,28H,2-10,13-14H2,1H3,(H2,23,25,26,27).
What are the key properties of 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol?
3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol has a molecular weight of 383.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(butylamino)-4-(cyclohexylamino)pyrimidin-5-yl]-3-pyridinyl]propan-1-ol is sourced from PubChem (CID 144944295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).