methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate

C18H22N4O2 — CID 112856307

IUPACmethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)13-7-9-15(10-8-13)22-17-11-16(19-12-20-17)21-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyCXOCSLRXBPLWTN-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112856307) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112856307
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Namemethyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1
InChIInChI=1S/C18H22N4O2/c1-24-18(23)13-7-9-15(10-8-13)22-17-11-16(19-12-20-17)21-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22)
InChIKeyCXOCSLRXBPLWTN-UHFFFAOYSA-N
XLogP3.75
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[6-(cycloheptylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112876057
methyl 4-[[6-(4-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866836
methyl 4-[[6-(cyclohexylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109342097
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
methyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzoate
CID 112867586
methyl 4-[[6-(cyclopropylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109339364
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
methyl 4-[[6-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866839
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
methyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884257
methyl 4-[[6-(cycloheptylamino)pyridine-3-carbonyl]amino]benzoate
CID 109161045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate (CID 112856307) is methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1.
What is the InChIKey of methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is CXOCSLRXBPLWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-18(23)13-7-9-15(10-8-13)22-17-11-16(19-12-20-17)21-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3,(H2,19,20,21,22).
What are the key properties of methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112856307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).