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

C26H31N5O2 — CID 118724788

IUPAC4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-21(23)17-28-24-15-22(19-7-3-2-4-8-19)30-26(31-24)29-16-18-11-13-20(14-12-18)25(27)32/h2-10,15,18,20H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyOGEBNCUUWACNHB-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.47
Rot. Bonds9

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

4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724788) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724788
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-21(23)17-28-24-15-22(19-7-3-2-4-8-19)30-26(31-24)29-16-18-11-13-20(14-12-18)25(27)32/h2-10,15,18,20H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyOGEBNCUUWACNHB-UHFFFAOYSA-N
XLogP4.47
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724788) is 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is COc1ccccc1CNc1cc(-c2ccccc2)nc(NCC2CCC(C(N)=O)CC2)n1.
What is the InChIKey of 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is OGEBNCUUWACNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-23-10-6-5-9-21(23)17-28-24-15-22(19-7-3-2-4-8-19)30-26(31-24)29-16-18-11-13-20(14-12-18)25(27)32/h2-10,15,18,20H,11-14,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(2-methoxyphenyl)methylamino]-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).