(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol

C13H17ClFN3O — CID 86667442

IUPAC(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O/c1-2-5-13(19)6-3-4-9(7-13)17-11-10(15)8-16-12(14)18-11/h2,8-9,19H,1,3-7H2,(H,16,17,18)/t9-,13?/m0/s1
InChIKeyLVZRQGWKLNKZEE-LLTODGECSA-N
MW285.75 g/mol
LogP2.93
Rot. Bonds4

About (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol

(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol (PubChem CID 86667442) has the molecular formula C13H17ClFN3O and a molecular weight of 285.75 g/mol. Its IUPAC name is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol
PubChem CID86667442
Molecular FormulaC13H17ClFN3O
Molecular Weight285.75 g/mol
Exact Mass285.10
IUPAC Name(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol
SMILESC=CCC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C13H17ClFN3O/c1-2-5-13(19)6-3-4-9(7-13)17-11-10(15)8-16-12(14)18-11/h2,8-9,19H,1,3-7H2,(H,16,17,18)/t9-,13?/m0/s1
InChIKeyLVZRQGWKLNKZEE-LLTODGECSA-N
XLogP2.93
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol?
The IUPAC name of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol (CID 86667442) is (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol is C=CCC1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol?
The InChIKey is LVZRQGWKLNKZEE-LLTODGECSA-N. The full InChI is InChI=1S/C13H17ClFN3O/c1-2-5-13(19)6-3-4-9(7-13)17-11-10(15)8-16-12(14)18-11/h2,8-9,19H,1,3-7H2,(H,16,17,18)/t9-,13?/m0/s1.
What are the key properties of (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol?
(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol has a molecular weight of 285.75 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 86667442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).