N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

C21H17N5O2 — CID 155755952

IUPACN-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESc1cncc(Oc2ccc(Nc3ncnc4ccc5c(c34)OCCN5)cc2)c1
InChIInChI=1S/C21H17N5O2/c1-2-16(12-22-9-1)28-15-5-3-14(4-6-15)26-21-19-17(24-13-25-21)7-8-18-20(19)27-11-10-23-18/h1-9,12-13,23H,10-11H2,(H,24,25,26)
InChIKeyROFLZONZHOJQIU-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.36
Rot. Bonds4

About N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (PubChem CID 155755952) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.

Molecular Properties

Compound NameN-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
PubChem CID155755952
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC NameN-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESc1cncc(Oc2ccc(Nc3ncnc4ccc5c(c34)OCCN5)cc2)c1
InChIInChI=1S/C21H17N5O2/c1-2-16(12-22-9-1)28-15-5-3-14(4-6-15)26-21-19-17(24-13-25-21)7-8-18-20(19)27-11-10-23-18/h1-9,12-13,23H,10-11H2,(H,24,25,26)
InChIKeyROFLZONZHOJQIU-UHFFFAOYSA-N
XLogP4.36
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The IUPAC name of N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (CID 155755952) is N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.
What is the SMILES notation for N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The canonical SMILES for N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is c1cncc(Oc2ccc(Nc3ncnc4ccc5c(c34)OCCN5)cc2)c1.
What is the InChIKey of N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The InChIKey is ROFLZONZHOJQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-2-16(12-22-9-1)28-15-5-3-14(4-6-15)26-21-19-17(24-13-25-21)7-8-18-20(19)27-11-10-23-18/h1-9,12-13,23H,10-11H2,(H,24,25,26).
What are the key properties of N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine has a molecular weight of 371.40 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-3-yloxyphenyl)-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is sourced from PubChem (CID 155755952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).