ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate

C34H40N6O6 — CID 58317681

IUPACethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1
InChIInChI=1S/C34H40N6O6/c1-6-45-31(43)27-26(19-40-29(41)22-14-7-8-15-23(22)30(40)42)37-32(39-28(27)35-21-13-11-12-20(2)18-21)36-24-16-9-10-17-25(24)38-33(44)46-34(3,4)5/h7-8,11-15,18,24-25H,6,9-10,16-17,19H2,1-5H3,(H,38,44)(H2,35,36,37,39)/t24-,25+/m1/s1
InChIKeyNMSDQUDBAHMOOX-RPBOFIJWSA-N
MW628.73 g/mol
LogP5.75
Rot. Bonds9

About ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate

ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate (PubChem CID 58317681) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate
PubChem CID58317681
Molecular FormulaC34H40N6O6
Molecular Weight628.73 g/mol
Exact Mass628.30
IUPAC Nameethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1
InChIInChI=1S/C34H40N6O6/c1-6-45-31(43)27-26(19-40-29(41)22-14-7-8-15-23(22)30(40)42)37-32(39-28(27)35-21-13-11-12-20(2)18-21)36-24-16-9-10-17-25(24)38-33(44)46-34(3,4)5/h7-8,11-15,18,24-25H,6,9-10,16-17,19H2,1-5H3,(H,38,44)(H2,35,36,37,39)/t24-,25+/m1/s1
InChIKeyNMSDQUDBAHMOOX-RPBOFIJWSA-N
XLogP5.75
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(1R,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]acetate
CID 58317636
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 131743678
methyl 4-cyano-2-(3-methylanilino)-6-[[(1R,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexyl]amino]pyridine-3-carboxylate
CID 58317555
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199793
tert-butyl N-[4-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexyl]carbamate
CID 23298141
tert-butyl N-[(1R,2S)-2-[[2-(ethoxycarbonylamino)-6-methoxyquinazolin-4-yl]amino]cyclohexyl]carbamate
CID 69021905
2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylic acid;ethane;ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-(3-methylanilino)pyrimidine-5-carboxylate
CID 144607480
cis-(1,3-dioxoisoindol-2-yl) (1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylate
CID 178195175
tert-butyl-[(1S,2R)-2-[[4-(3-methylanilino)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 67239433
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 72551286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate (CID 58317681) is ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate is CCOC(=O)c1c(CN2C(=O)c3ccccc3C2=O)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1Nc1cccc(C)c1.
What is the InChIKey of ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate?
The InChIKey is NMSDQUDBAHMOOX-RPBOFIJWSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-6-45-31(43)27-26(19-40-29(41)22-14-7-8-15-23(22)30(40)42)37-32(39-28(27)35-21-13-11-12-20(2)18-21)36-24-16-9-10-17-25(24)38-33(44)46-34(3,4)5/h7-8,11-15,18,24-25H,6,9-10,16-17,19H2,1-5H3,(H,38,44)(H2,35,36,37,39)/t24-,25+/m1/s1.
What are the key properties of ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate?
ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate has a molecular weight of 628.73 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-6-(3-methylanilino)-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylate is sourced from PubChem (CID 58317681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).