N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine

C21H27ClN6 — CID 2849982

IUPACN-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
SMILESClc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H27ClN6/c22-18-10-4-3-9-17(18)16-23-26-19-15-20(27-11-5-1-6-12-27)25-21(24-19)28-13-7-2-8-14-28/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,24,25,26)
InChIKeyBYUJWLAOKMYCRJ-UHFFFAOYSA-N
MW398.94 g/mol
LogP4.56
Rot. Bonds5

About N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine

N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine (PubChem CID 2849982) has the molecular formula C21H27ClN6 and a molecular weight of 398.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
PubChem CID2849982
Molecular FormulaC21H27ClN6
Molecular Weight398.94 g/mol
Exact Mass398.20
IUPAC NameN-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine
SMILESClc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H27ClN6/c22-18-10-4-3-9-17(18)16-23-26-19-15-20(27-11-5-1-6-12-27)25-21(24-19)28-13-7-2-8-14-28/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,24,25,26)
InChIKeyBYUJWLAOKMYCRJ-UHFFFAOYSA-N
XLogP4.56
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine (CID 2849982) is N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine is Clc1ccccc1C=NNc1cc(N2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
The InChIKey is BYUJWLAOKMYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6/c22-18-10-4-3-9-17(18)16-23-26-19-15-20(27-11-5-1-6-12-27)25-21(24-19)28-13-7-2-8-14-28/h3-4,9-10,15-16H,1-2,5-8,11-14H2,(H,24,25,26).
What are the key properties of N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine?
N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine has a molecular weight of 398.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methylideneamino]-2,6-di(piperidin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 2849982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).