trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate

C14H19ClFN3O2 — CID 130398353

IUPACtrans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)CCCC[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H19ClFN3O2/c1-3-14(12(20)21-2)7-5-4-6-10(14)18-11-9(16)8-17-13(15)19-11/h8,10H,3-7H2,1-2H3,(H,17,18,19)/t10-,14-/m0/s1
InChIKeyFALWGBMFTVMHSS-HZMBPMFUSA-N
MW315.78 g/mol
LogP3.19
Rot. Bonds4

About trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate (PubChem CID 130398353) has the molecular formula C14H19ClFN3O2 and a molecular weight of 315.78 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate
PubChem CID130398353
Molecular FormulaC14H19ClFN3O2
Molecular Weight315.78 g/mol
Exact Mass315.11
IUPAC Nametrans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)CCCC[C@@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C14H19ClFN3O2/c1-3-14(12(20)21-2)7-5-4-6-10(14)18-11-9(16)8-17-13(15)19-11/h8,10H,3-7H2,1-2H3,(H,17,18,19)/t10-,14-/m0/s1
InChIKeyFALWGBMFTVMHSS-HZMBPMFUSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate (CID 130398353) is trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate is CC[C@]1(C(=O)OC)CCCC[C@@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate?
The InChIKey is FALWGBMFTVMHSS-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H19ClFN3O2/c1-3-14(12(20)21-2)7-5-4-6-10(14)18-11-9(16)8-17-13(15)19-11/h8,10H,3-7H2,1-2H3,(H,17,18,19)/t10-,14-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate has a molecular weight of 315.78 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 130398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).