N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C22H23ClN6O — CID 118054978

IUPACN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESClc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIInChI=1S/C22H23ClN6O/c23-20-14-18(6-9-24-20)28-10-7-16(8-11-28)26-22-25-15-19-21(27-22)29(12-13-30-19)17-4-2-1-3-5-17/h1-6,9,14-16H,7-8,10-13H2,(H,25,26,27)
InChIKeyBZLFIPHWLWRNRG-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.14
Rot. Bonds4

About N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118054978) has the molecular formula C22H23ClN6O and a molecular weight of 422.92 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118054978
Molecular FormulaC22H23ClN6O
Molecular Weight422.92 g/mol
Exact Mass422.16
IUPAC NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESClc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1
InChIInChI=1S/C22H23ClN6O/c23-20-14-18(6-9-24-20)28-10-7-16(8-11-28)26-22-25-15-19-21(27-22)29(12-13-30-19)17-4-2-1-3-5-17/h1-6,9,14-16H,7-8,10-13H2,(H,25,26,27)
InChIKeyBZLFIPHWLWRNRG-UHFFFAOYSA-N
XLogP4.14
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118054978) is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.
What is the SMILES notation for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The canonical SMILES for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is Clc1cc(N2CCC(Nc3ncc4c(n3)N(c3ccccc3)CCO4)CC2)ccn1.
What is the InChIKey of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is BZLFIPHWLWRNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O/c23-20-14-18(6-9-24-20)28-10-7-16(8-11-28)26-22-25-15-19-21(27-22)29(12-13-30-19)17-4-2-1-3-5-17/h1-6,9,14-16H,7-8,10-13H2,(H,25,26,27).
What are the key properties of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 422.92 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-phenyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118054978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).