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

C26H31N5O2 — CID 118724804

IUPAC4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3cccc(CO)c3)n2)CC1
InChIInChI=1S/C26H31N5O2/c27-25(33)21-11-9-19(10-12-21)16-29-26-30-23(22-8-4-7-20(13-22)17-32)14-24(31-26)28-15-18-5-2-1-3-6-18/h1-8,13-14,19,21,32H,9-12,15-17H2,(H2,27,33)(H2,28,29,30,31)
InChIKeyBRBBUWYTXQTHRL-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.95
Rot. Bonds9

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

4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (PubChem CID 118724804) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
PubChem CID118724804
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3cccc(CO)c3)n2)CC1
InChIInChI=1S/C26H31N5O2/c27-25(33)21-11-9-19(10-12-21)16-29-26-30-23(22-8-4-7-20(13-22)17-32)14-24(31-26)28-15-18-5-2-1-3-6-18/h1-8,13-14,19,21,32H,9-12,15-17H2,(H2,27,33)(H2,28,29,30,31)
InChIKeyBRBBUWYTXQTHRL-UHFFFAOYSA-N
XLogP3.95
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide (CID 118724804) is 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is NC(=O)C1CCC(CNc2nc(NCc3ccccc3)cc(-c3cccc(CO)c3)n2)CC1.
What is the InChIKey of 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
The InChIKey is BRBBUWYTXQTHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c27-25(33)21-11-9-19(10-12-21)16-29-26-30-23(22-8-4-7-20(13-22)17-32)14-24(31-26)28-15-18-5-2-1-3-6-18/h1-8,13-14,19,21,32H,9-12,15-17H2,(H2,27,33)(H2,28,29,30,31).
What are the key properties of 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide?
4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(benzylamino)-6-[3-(hydroxymethyl)phenyl]pyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).