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

C22H32N6O4 — CID 67238013

IUPACmethyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1
InChIInChI=1S/C22H32N6O4/c1-13-17(19(29)31-6)18(14-11-23-28(5)12-14)27-20(24-13)25-15-9-7-8-10-16(15)26-21(30)32-22(2,3)4/h11-12,15-16H,7-10H2,1-6H3,(H,26,30)(H,24,25,27)/t15-,16+/m1/s1
InChIKeyVFOCRBQENSLJGI-CVEARBPZSA-N
MW444.54 g/mol
LogP3.22
Rot. Bonds5

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

methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (PubChem CID 67238013) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
PubChem CID67238013
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Namemethyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1
InChIInChI=1S/C22H32N6O4/c1-13-17(19(29)31-6)18(14-11-23-28(5)12-14)27-20(24-13)25-15-9-7-8-10-16(15)26-21(30)32-22(2,3)4/h11-12,15-16H,7-10H2,1-6H3,(H,26,30)(H,24,25,27)/t15-,16+/m1/s1
InChIKeyVFOCRBQENSLJGI-CVEARBPZSA-N
XLogP3.22
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (CID 67238013) is methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is COC(=O)c1c(C)nc(N[C@@H]2CCCC[C@@H]2NC(=O)OC(C)(C)C)nc1-c1cnn(C)c1.
What is the InChIKey of methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The InChIKey is VFOCRBQENSLJGI-CVEARBPZSA-N. The full InChI is InChI=1S/C22H32N6O4/c1-13-17(19(29)31-6)18(14-11-23-28(5)12-14)27-20(24-13)25-15-9-7-8-10-16(15)26-21(30)32-22(2,3)4/h11-12,15-16H,7-10H2,1-6H3,(H,26,30)(H,24,25,27)/t15-,16+/m1/s1.
What are the key properties of methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 67238013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).