4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C26H31N5O — CID 118724784

IUPAC4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C26H31N5O/c1-18-7-5-6-10-22(18)17-28-24-15-23(20-8-3-2-4-9-20)30-26(31-24)29-16-19-11-13-21(14-12-19)25(27)32/h2-10,15,19,21H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyKFGPASAISLJYTH-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.77
Rot. Bonds8

About 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724784) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724784
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C26H31N5O/c1-18-7-5-6-10-22(18)17-28-24-15-23(20-8-3-2-4-9-20)30-26(31-24)29-16-19-11-13-21(14-12-19)25(27)32/h2-10,15,19,21H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyKFGPASAISLJYTH-UHFFFAOYSA-N
XLogP4.77
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724784) is 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is Cc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1.
What is the InChIKey of 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is KFGPASAISLJYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-18-7-5-6-10-22(18)17-28-24-15-23(20-8-3-2-4-9-20)30-26(31-24)29-16-19-11-13-21(14-12-19)25(27)32/h2-10,15,19,21H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-methylphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).