[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid

C11H14ClFN4O2 — CID 118871803

IUPAC[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H14ClFN4O2/c12-10-14-5-8(13)9(17-10)15-6-2-1-3-7(4-6)16-11(18)19/h5-7,16H,1-4H2,(H,18,19)(H,14,15,17)/t6-,7+/m0/s1
InChIKeyKDWXNPACODOEMM-NKWVEPMBSA-N
MW288.71 g/mol
LogP2.26
Rot. Bonds3

About [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid

[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid (PubChem CID 118871803) has the molecular formula C11H14ClFN4O2 and a molecular weight of 288.71 g/mol. Its IUPAC name is [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid
PubChem CID118871803
Molecular FormulaC11H14ClFN4O2
Molecular Weight288.71 g/mol
Exact Mass288.08
IUPAC Name[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H14ClFN4O2/c12-10-14-5-8(13)9(17-10)15-6-2-1-3-7(4-6)16-11(18)19/h5-7,16H,1-4H2,(H,18,19)(H,14,15,17)/t6-,7+/m0/s1
InChIKeyKDWXNPACODOEMM-NKWVEPMBSA-N
XLogP2.26
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid (CID 118871803) is [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid is O=C(O)N[C@@H]1CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid?
The InChIKey is KDWXNPACODOEMM-NKWVEPMBSA-N. The full InChI is InChI=1S/C11H14ClFN4O2/c12-10-14-5-8(13)9(17-10)15-6-2-1-3-7(4-6)16-11(18)19/h5-7,16H,1-4H2,(H,18,19)(H,14,15,17)/t6-,7+/m0/s1.
What are the key properties of [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid?
[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid has a molecular weight of 288.71 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 118871803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).