2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile

C12H14ClFN4O — CID 86667451

IUPAC2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
SMILESN#CC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12+/m0/s1
InChIKeyFIPNTFRTZMYFIW-QPUJVOFHSA-N
MW284.72 g/mol
LogP2.27
Rot. Bonds3

About 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile

2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile (PubChem CID 86667451) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
PubChem CID86667451
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC Name2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile
SMILESN#CC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12+/m0/s1
InChIKeyFIPNTFRTZMYFIW-QPUJVOFHSA-N
XLogP2.27
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile with MolForge

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Related Compounds

1-((2-Chloro-5-fluoropyrimidin-4-ylamino)methyl)cyclohexanol
CID 79075802
(3S)-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]cyclohexanol
CID 86667418
(3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanol
CID 86667419
(1S,3S)-1-(aminomethyl)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanol
CID 86667425
2-Chloro-5-fluoro-N-[(3S,5S)-1-oxaspiro[2.5]octan-5-yl]pyrimidin-4-amine
CID 86667426
N-{[(1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl]methyl}acetamide
CID 86667427
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-(methylthiomethyl)cyclohexanol
CID 86667429
2-chloro-5-fluoro-N-((3R,5S)-1-oxaspiro[2.5]octan-5-yl)pyrimidin-4-amine
CID 86667430
(3S)-1-allyl-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanol
CID 86667442
2-chloro-5-fluoro-N-[(3S)-1-oxaspiro[2.5]octan-7-yl]pyrimidin-4-amine
CID 86667452
(1R,3S)-3-((2-chloro-5-fluoropyrimidin-4-yl)amino)cyclohexanol
CID 86667455
2-chloro-5-fluoro-N-(1-oxaspiro[2.5]octan-5-yl)pyrimidin-4-amine
CID 87339094

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The IUPAC name of 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile (CID 86667451) is 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile is N#CC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
The InChIKey is FIPNTFRTZMYFIW-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c13-11-16-7-9(14)10(18-11)17-8-2-1-3-12(19,6-8)4-5-15/h7-8,19H,1-4,6H2,(H,16,17,18)/t8-,12+/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile?
2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile has a molecular weight of 284.72 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetonitrile is sourced from PubChem (CID 86667451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).