2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide

C18H24FN5O2 — CID 66941051

IUPAC2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESCCCCCNc1ncc(F)c(Nc2ccccc2C(=O)NCCO)n1
InChIInChI=1S/C18H24FN5O2/c1-2-3-6-9-21-18-22-12-14(19)16(24-18)23-15-8-5-4-7-13(15)17(26)20-10-11-25/h4-5,7-8,12,25H,2-3,6,9-11H2,1H3,(H,20,26)(H2,21,22,23,24)
InChIKeyOPOWAVNNBAOPRY-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.68
Rot. Bonds10

About 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide

2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide (PubChem CID 66941051) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide
PubChem CID66941051
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide
SMILESCCCCCNc1ncc(F)c(Nc2ccccc2C(=O)NCCO)n1
InChIInChI=1S/C18H24FN5O2/c1-2-3-6-9-21-18-22-12-14(19)16(24-18)23-15-8-5-4-7-13(15)17(26)20-10-11-25/h4-5,7-8,12,25H,2-3,6,9-11H2,1H3,(H,20,26)(H2,21,22,23,24)
InChIKeyOPOWAVNNBAOPRY-UHFFFAOYSA-N
XLogP2.68
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
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 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide (CID 66941051) is 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide is CCCCCNc1ncc(F)c(Nc2ccccc2C(=O)NCCO)n1.
What is the InChIKey of 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide?
The InChIKey is OPOWAVNNBAOPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O2/c1-2-3-6-9-21-18-22-12-14(19)16(24-18)23-15-8-5-4-7-13(15)17(26)20-10-11-25/h4-5,7-8,12,25H,2-3,6,9-11H2,1H3,(H,20,26)(H2,21,22,23,24).
What are the key properties of 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide?
2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide has a molecular weight of 361.42 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(pentylamino)pyrimidin-4-yl]amino]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 66941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).