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

C12H17ClFN3OS — CID 86667429

IUPACtrans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol
SMILESCSC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H17ClFN3OS/c1-19-7-12(18)4-2-3-8(5-12)16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17)/t8-,12+/m0/s1
InChIKeyFFHUPPZKFHMUDP-QPUJVOFHSA-N
MW305.81 g/mol
LogP2.72
Rot. Bonds4

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

trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol (PubChem CID 86667429) has the molecular formula C12H17ClFN3OS and a molecular weight of 305.81 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol
PubChem CID86667429
Molecular FormulaC12H17ClFN3OS
Molecular Weight305.81 g/mol
Exact Mass305.08
IUPAC Nametrans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol
SMILESCSC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C12H17ClFN3OS/c1-19-7-12(18)4-2-3-8(5-12)16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17)/t8-,12+/m0/s1
InChIKeyFFHUPPZKFHMUDP-QPUJVOFHSA-N
XLogP2.72
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol?
The IUPAC name of trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol (CID 86667429) is trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol is CSC[C@@]1(O)CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol?
The InChIKey is FFHUPPZKFHMUDP-QPUJVOFHSA-N. The full InChI is InChI=1S/C12H17ClFN3OS/c1-19-7-12(18)4-2-3-8(5-12)16-10-9(14)6-15-11(13)17-10/h6,8,18H,2-5,7H2,1H3,(H,15,16,17)/t8-,12+/m0/s1.
What are the key properties of trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol?
trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol has a molecular weight of 305.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(methylsulfanylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 86667429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).