4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide

C31H33N5O2 — CID 67907806

IUPAC4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide
SMILESCOc1ccc(-c2cnc(N=C(N)N3CCC(Cc4ccccc4)CC3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N5O2/c1-37-26-12-8-24(9-13-26)28-21-33-31(34-29(28)25-10-14-27(38-2)15-11-25)35-30(32)36-18-16-23(17-19-36)20-22-6-4-3-5-7-22/h3-15,21,23H,16-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyKBEUNDUVZGTWNI-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.73
Rot. Bonds7

About 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide

4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide (PubChem CID 67907806) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide
PubChem CID67907806
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide
SMILESCOc1ccc(-c2cnc(N=C(N)N3CCC(Cc4ccccc4)CC3)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N5O2/c1-37-26-12-8-24(9-13-26)28-21-33-31(34-29(28)25-10-14-27(38-2)15-11-25)35-30(32)36-18-16-23(17-19-36)20-22-6-4-3-5-7-22/h3-15,21,23H,16-20H2,1-2H3,(H2,32,33,34,35)
InChIKeyKBEUNDUVZGTWNI-UHFFFAOYSA-N
XLogP5.73
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-N'-(4,6-dimethylpyrimidin-2-yl)piperidine-1-carboximidamide
CID 2943620
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
N-[3-(4-benzylpiperidine-1-carbonyl)pyrazin-2-yl]-4-methoxybenzamide
CID 53166526
(4-benzylpiperidin-1-yl)-[6-(4-methoxyphenyl)-1-methylpyrazolo[5,4-b]pyridin-4-yl]methanone
CID 44821564
4-(4-benzylpiperidin-1-yl)-1-(4-methoxyphenyl)cyclohexan-1-ol
CID 15233109
1-(4-benzylpiperidin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 887161
4-[4-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 42693679
4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-one
CID 3228083
1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
(4-benzylpiperidin-1-yl)-[6-(4-methoxyphenyl)-6,8-dihydro-5H-imidazo[5,1-c][1,4]oxazin-1-yl]methanone
CID 91894330
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832
[5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl] 4-benzylpiperidine-1-carboxylate
CID 71664265

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide (CID 67907806) is 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide is COc1ccc(-c2cnc(N=C(N)N3CCC(Cc4ccccc4)CC3)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide?
The InChIKey is KBEUNDUVZGTWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-37-26-12-8-24(9-13-26)28-21-33-31(34-29(28)25-10-14-27(38-2)15-11-25)35-30(32)36-18-16-23(17-19-36)20-22-6-4-3-5-7-22/h3-15,21,23H,16-20H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide?
4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide has a molecular weight of 507.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N'-[4,5-bis(4-methoxyphenyl)pyrimidin-2-yl]piperidine-1-carboximidamide is sourced from PubChem (CID 67907806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).