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

C11H16ClFN4O — CID 86667425

IUPACcis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESNC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4O/c12-10-15-5-8(13)9(17-10)16-7-2-1-3-11(18,4-7)6-14/h5,7,18H,1-4,6,14H2,(H,15,16,17)/t7-,11-/m0/s1
InChIKeyUSRFCGZEBNVEOT-CPCISQLKSA-N
MW274.73 g/mol
LogP1.31
Rot. Bonds3

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

cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol (PubChem CID 86667425) has the molecular formula C11H16ClFN4O and a molecular weight of 274.73 g/mol. Its IUPAC name is cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
PubChem CID86667425
Molecular FormulaC11H16ClFN4O
Molecular Weight274.73 g/mol
Exact Mass274.10
IUPAC Namecis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol
SMILESNC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C11H16ClFN4O/c12-10-15-5-8(13)9(17-10)16-7-2-1-3-11(18,4-7)6-14/h5,7,18H,1-4,6,14H2,(H,15,16,17)/t7-,11-/m0/s1
InChIKeyUSRFCGZEBNVEOT-CPCISQLKSA-N
XLogP1.31
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The IUPAC name of cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol (CID 86667425) is cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol is NC[C@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
The InChIKey is USRFCGZEBNVEOT-CPCISQLKSA-N. The full InChI is InChI=1S/C11H16ClFN4O/c12-10-15-5-8(13)9(17-10)16-7-2-1-3-11(18,4-7)6-14/h5,7,18H,1-4,6,14H2,(H,15,16,17)/t7-,11-/m0/s1.
What are the key properties of cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol?
cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol has a molecular weight of 274.73 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-1-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 86667425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).