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

C19H26N6O4 — CID 118281725

IUPACmethyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)N[C@H]1CCCC[C@H]1Nc1nc(C)c(C(=O)OC)c(-c2cnn(C)c2)n1
InChIInChI=1S/C19H26N6O4/c1-11-15(17(26)28-3)16(12-9-20-25(2)10-12)24-18(21-11)22-13-7-5-6-8-14(13)23-19(27)29-4/h9-10,13-14H,5-8H2,1-4H3,(H,23,27)(H,21,22,24)/t13-,14+/m1/s1
InChIKeyKUPYCTUEYRAPFO-KGLIPLIRSA-N
MW402.46 g/mol
LogP2.05
Rot. Bonds5

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

methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (PubChem CID 118281725) has the molecular formula C19H26N6O4 and a molecular weight of 402.46 g/mol. Its IUPAC name is methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
PubChem CID118281725
Molecular FormulaC19H26N6O4
Molecular Weight402.46 g/mol
Exact Mass402.20
IUPAC Namemethyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)N[C@H]1CCCC[C@H]1Nc1nc(C)c(C(=O)OC)c(-c2cnn(C)c2)n1
InChIInChI=1S/C19H26N6O4/c1-11-15(17(26)28-3)16(12-9-20-25(2)10-12)24-18(21-11)22-13-7-5-6-8-14(13)23-19(27)29-4/h9-10,13-14H,5-8H2,1-4H3,(H,23,27)(H,21,22,24)/t13-,14+/m1/s1
InChIKeyKUPYCTUEYRAPFO-KGLIPLIRSA-N
XLogP2.05
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate (CID 118281725) is methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is COC(=O)N[C@H]1CCCC[C@H]1Nc1nc(C)c(C(=O)OC)c(-c2cnn(C)c2)n1.
What is the InChIKey of methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
The InChIKey is KUPYCTUEYRAPFO-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H26N6O4/c1-11-15(17(26)28-3)16(12-9-20-25(2)10-12)24-18(21-11)22-13-7-5-6-8-14(13)23-19(27)29-4/h9-10,13-14H,5-8H2,1-4H3,(H,23,27)(H,21,22,24)/t13-,14+/m1/s1.
What are the key properties of methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate?
methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate has a molecular weight of 402.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S)-2-(methoxycarbonylamino)cyclohexyl]amino]-4-methyl-6-(1-methylpyrazol-4-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118281725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).