methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate

C26H30N4O2 — CID 118724819

IUPACmethyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H30N4O2/c1-32-25(31)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H2,27,28,29,30)
InChIKeyHFAZDLBFHGTLOU-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.15
Rot. Bonds8

About methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate

methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate (PubChem CID 118724819) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate
PubChem CID118724819
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Namemethyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H30N4O2/c1-32-25(31)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H2,27,28,29,30)
InChIKeyHFAZDLBFHGTLOU-UHFFFAOYSA-N
XLogP5.15
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate (CID 118724819) is methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate?
The InChIKey is HFAZDLBFHGTLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-32-25(31)22-14-12-20(13-15-22)18-28-26-29-23(21-10-6-3-7-11-21)16-24(30-26)27-17-19-8-4-2-5-9-19/h2-11,16,20,22H,12-15,17-18H2,1H3,(H2,27,28,29,30).
What are the key properties of methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate?
methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-(benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118724819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).