4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

C26H31N5O2 — CID 118724805

IUPAC4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-33-22-9-5-8-21(14-22)23-15-24(28-16-18-6-3-2-4-7-18)31-26(30-23)29-17-19-10-12-20(13-11-19)25(27)32/h2-9,14-15,19-20H,10-13,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyWVPMNPDPFFEKLL-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.47
Rot. Bonds9

About 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide

4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724805) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724805
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1
InChIInChI=1S/C26H31N5O2/c1-33-22-9-5-8-21(14-22)23-15-24(28-16-18-6-3-2-4-7-18)31-26(30-23)29-17-19-10-12-20(13-11-19)25(27)32/h2-9,14-15,19-20H,10-13,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31)
InChIKeyWVPMNPDPFFEKLL-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-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724805) is 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is COc1cccc(-c2cc(NCc3ccccc3)nc(NCC3CCC(C(N)=O)CC3)n2)c1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is WVPMNPDPFFEKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-33-22-9-5-8-21(14-22)23-15-24(28-16-18-6-3-2-4-7-18)31-26(30-23)29-17-19-10-12-20(13-11-19)25(27)32/h2-9,14-15,19-20H,10-13,16-17H2,1H3,(H2,27,32)(H2,28,29,30,31).
What are the key properties of 4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-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-(benzylamino)-6-(3-methoxyphenyl)pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).