N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

C27H29N5O3 — CID 155755996

IUPACN-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESCN(C)CCCOc1ccccc1Oc1ccc(Nc2ncnc3ccc4c(c23)OCCN4)cc1
InChIInChI=1S/C27H29N5O3/c1-32(2)15-5-16-33-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-25-21(29-18-30-27)12-13-22-26(25)34-17-14-28-22/h3-4,6-13,18,28H,5,14-17H2,1-2H3,(H,29,30,31)
InChIKeyGLGCURLVDHXFKF-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.30
Rot. Bonds9

About N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine

N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (PubChem CID 155755996) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.

Molecular Properties

Compound NameN-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
PubChem CID155755996
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC NameN-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine
SMILESCN(C)CCCOc1ccccc1Oc1ccc(Nc2ncnc3ccc4c(c23)OCCN4)cc1
InChIInChI=1S/C27H29N5O3/c1-32(2)15-5-16-33-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-25-21(29-18-30-27)12-13-22-26(25)34-17-14-28-22/h3-4,6-13,18,28H,5,14-17H2,1-2H3,(H,29,30,31)
InChIKeyGLGCURLVDHXFKF-UHFFFAOYSA-N
XLogP5.30
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The IUPAC name of N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine (CID 155755996) is N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine.
What is the SMILES notation for N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The canonical SMILES for N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is CN(C)CCCOc1ccccc1Oc1ccc(Nc2ncnc3ccc4c(c23)OCCN4)cc1.
What is the InChIKey of N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
The InChIKey is GLGCURLVDHXFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-32(2)15-5-16-33-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-25-21(29-18-30-27)12-13-22-26(25)34-17-14-28-22/h3-4,6-13,18,28H,5,14-17H2,1-2H3,(H,29,30,31).
What are the key properties of N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine?
N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine has a molecular weight of 471.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(dimethylamino)propoxy]phenoxy]phenyl]-3,4-dihydro-2H-pyrimido[4,5-h][1,4]benzoxazin-10-amine is sourced from PubChem (CID 155755996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).