N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine

C22H31N5O — CID 145234145

IUPACN-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine
SMILES[H]/N=C/c1ccc(C2CCNCC2)cc1Nc1cc(CCCOCCC)ncn1
InChIInChI=1S/C22H31N5O/c1-2-11-28-12-3-4-20-14-22(26-16-25-20)27-21-13-18(5-6-19(21)15-23)17-7-9-24-10-8-17/h5-6,13-17,23-24H,2-4,7-12H2,1H3,(H,25,26,27)/b23-15+
InChIKeyMJDOPUWDMIPLBX-HZHRSRAPSA-N
MW381.52 g/mol
LogP4.04
Rot. Bonds10

About N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine

N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine (PubChem CID 145234145) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine
PubChem CID145234145
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine
SMILES[H]/N=C/c1ccc(C2CCNCC2)cc1Nc1cc(CCCOCCC)ncn1
InChIInChI=1S/C22H31N5O/c1-2-11-28-12-3-4-20-14-22(26-16-25-20)27-21-13-18(5-6-19(21)15-23)17-7-9-24-10-8-17/h5-6,13-17,23-24H,2-4,7-12H2,1H3,(H,25,26,27)/b23-15+
InChIKeyMJDOPUWDMIPLBX-HZHRSRAPSA-N
XLogP4.04
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine?
The IUPAC name of N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine (CID 145234145) is N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine.
What is the SMILES notation for N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine?
The canonical SMILES for N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine is [H]/N=C/c1ccc(C2CCNCC2)cc1Nc1cc(CCCOCCC)ncn1.
What is the InChIKey of N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine?
The InChIKey is MJDOPUWDMIPLBX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-11-28-12-3-4-20-14-22(26-16-25-20)27-21-13-18(5-6-19(21)15-23)17-7-9-24-10-8-17/h5-6,13-17,23-24H,2-4,7-12H2,1H3,(H,25,26,27)/b23-15+.
What are the key properties of N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine?
N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine has a molecular weight of 381.52 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methanimidoyl-5-piperidin-4-ylphenyl)-6-(3-propoxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 145234145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).