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

C23H25ClN6O — CID 118055017

IUPACN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIInChI=1S/C23H25ClN6O/c1-16-4-2-3-5-19(16)30-12-13-31-20-15-26-23(28-22(20)30)27-17-7-10-29(11-8-17)18-6-9-25-21(24)14-18/h2-6,9,14-15,17H,7-8,10-13H2,1H3,(H,26,27,28)
InChIKeyYZZHGHAMABZSAP-UHFFFAOYSA-N
MW436.95 g/mol
LogP4.44
Rot. Bonds4

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

N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 118055017) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

Compound NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
PubChem CID118055017
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC NameN-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
SMILESCc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21
InChIInChI=1S/C23H25ClN6O/c1-16-4-2-3-5-19(16)30-12-13-31-20-15-26-23(28-22(20)30)27-17-7-10-29(11-8-17)18-6-9-25-21(24)14-18/h2-6,9,14-15,17H,7-8,10-13H2,1H3,(H,26,27,28)
InChIKeyYZZHGHAMABZSAP-UHFFFAOYSA-N
XLogP4.44
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-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-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 118055017) is N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-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-(2-methylphenyl)-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-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is Cc1ccccc1N1CCOc2cnc(NC3CCN(c4ccnc(Cl)c4)CC3)nc21.
What is the InChIKey of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
The InChIKey is YZZHGHAMABZSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O/c1-16-4-2-3-5-19(16)30-12-13-31-20-15-26-23(28-22(20)30)27-17-7-10-29(11-8-17)18-6-9-25-21(24)14-18/h2-6,9,14-15,17H,7-8,10-13H2,1H3,(H,26,27,28).
What are the key properties of N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?
N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]-8-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 436.95 g/mol, XLogP of 4.44, 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-(2-methylphenyl)-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 118055017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).