cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile

C11H12ClFN4 — CID 170626097

IUPACcis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H12ClFN4/c12-11-15-6-8(13)10(17-11)16-9-4-2-1-3-7(9)5-14/h6-7,9H,1-4H2,(H,15,16,17)/t7-,9+/m0/s1
InChIKeyUIAUPTUYSSIDCL-IONNQARKSA-N
MW254.70 g/mol
LogP2.76
Rot. Bonds2

About cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile

cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 170626097) has the molecular formula C11H12ClFN4 and a molecular weight of 254.70 g/mol. Its IUPAC name is cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile
PubChem CID170626097
Molecular FormulaC11H12ClFN4
Molecular Weight254.70 g/mol
Exact Mass254.07
IUPAC Namecis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile
SMILESN#C[C@@H]1CCCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H12ClFN4/c12-11-15-6-8(13)10(17-11)16-9-4-2-1-3-7(9)5-14/h6-7,9H,1-4H2,(H,15,16,17)/t7-,9+/m0/s1
InChIKeyUIAUPTUYSSIDCL-IONNQARKSA-N
XLogP2.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile (CID 170626097) is cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile is N#C[C@@H]1CCCC[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is UIAUPTUYSSIDCL-IONNQARKSA-N. The full InChI is InChI=1S/C11H12ClFN4/c12-11-15-6-8(13)10(17-11)16-9-4-2-1-3-7(9)5-14/h6-7,9H,1-4H2,(H,15,16,17)/t7-,9+/m0/s1.
What are the key properties of cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile?
cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 254.70 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 170626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).