trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate

C14H16ClN3O3 — CID 145401868

IUPACtrans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1Nc1nc(Cl)nc2ccoc12
InChIInChI=1S/C14H16ClN3O3/c1-20-13(19)8-4-2-3-5-9(8)16-12-11-10(6-7-21-11)17-14(15)18-12/h6-9H,2-5H2,1H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyXVDQRBNJFMGCHP-IUCAKERBSA-N
MW309.75 g/mol
LogP3.02
Rot. Bonds3

About trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate (PubChem CID 145401868) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate
PubChem CID145401868
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nametrans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1Nc1nc(Cl)nc2ccoc12
InChIInChI=1S/C14H16ClN3O3/c1-20-13(19)8-4-2-3-5-9(8)16-12-11-10(6-7-21-11)17-14(15)18-12/h6-9H,2-5H2,1H3,(H,16,17,18)/t8-,9-/m0/s1
InChIKeyXVDQRBNJFMGCHP-IUCAKERBSA-N
XLogP3.02
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

2-chloro-N-cyclobutylfuro[3,2-d]pyrimidin-4-amine
CID 87562610
3-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87561544
methyl 2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117303
cis-methyl (1R,2S)-2-(4-fluoroanilino)cyclopentane-1-carboxylate
CID 71117304
[1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-methylcarbamic acid
CID 87561204
cis-(1S,2R)-2-[(2,5-dichloropyrimidin-4-yl)amino]cyclopentane-1-carboxamide
CID 87330195
methyl (2R)-2-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylate
CID 67234551
methyl 2-[(2,6-dichloro-4-pyridinyl)methylamino]cyclopentane-1-carboxylate
CID 11645145
methyl 2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 67285014
cis-methyl (1R,2S)-2-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methylamino]cycloheptane-1-carboxylate
CID 97307342
cis-(1S,2R)-2-[(2,5-dichloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide
CID 87330265
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate (CID 145401868) is trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1Nc1nc(Cl)nc2ccoc12.
What is the InChIKey of trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
The InChIKey is XVDQRBNJFMGCHP-IUCAKERBSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-20-13(19)8-4-2-3-5-9(8)16-12-11-10(6-7-21-11)17-14(15)18-12/h6-9H,2-5H2,1H3,(H,16,17,18)/t8-,9-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-[(2-chlorofuro[3,2-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 145401868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).