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

C10H13ClFN3O — CID 87342995

IUPAC(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H13ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-7,16H,1-4H2,(H,13,14,15)/t6?,7-/m0/s1
InChIKeyCVQWHDPCVNHDLZ-MLWJPKLSSA-N
MW245.68 g/mol
LogP1.98
Rot. Bonds2

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

(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 87342995) has the molecular formula C10H13ClFN3O and a molecular weight of 245.68 g/mol. Its IUPAC name is (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID87342995
Molecular FormulaC10H13ClFN3O
Molecular Weight245.68 g/mol
Exact Mass245.07
IUPAC Name(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESO[C@H]1CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C10H13ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-7,16H,1-4H2,(H,13,14,15)/t6?,7-/m0/s1
InChIKeyCVQWHDPCVNHDLZ-MLWJPKLSSA-N
XLogP1.98
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol (CID 87342995) is (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol is O[C@H]1CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is CVQWHDPCVNHDLZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H13ClFN3O/c11-10-13-5-8(12)9(15-10)14-6-2-1-3-7(16)4-6/h5-7,16H,1-4H2,(H,13,14,15)/t6?,7-/m0/s1.
What are the key properties of (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 245.68 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 87342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).