(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium

C21H21N4O4+ — CID 142893432

IUPAC(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium
SMILESCOc1cc([NH2+]c2nccc(-c3ccc4c(c3)N(C)C(=O)CO4)n2)cc(OC)c1
InChIInChI=1S/C21H20N4O4/c1-25-18-8-13(4-5-19(18)29-12-20(25)26)17-6-7-22-21(24-17)23-14-9-15(27-2)11-16(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,23,24)/p+1
InChIKeyPKIBKRGXPXPEBQ-UHFFFAOYSA-O
MW393.42 g/mol
LogP2.04
Rot. Bonds5

About (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium

(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium (PubChem CID 142893432) has the molecular formula C21H21N4O4+ and a molecular weight of 393.42 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium
PubChem CID142893432
Molecular FormulaC21H21N4O4+
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium
SMILESCOc1cc([NH2+]c2nccc(-c3ccc4c(c3)N(C)C(=O)CO4)n2)cc(OC)c1
InChIInChI=1S/C21H20N4O4/c1-25-18-8-13(4-5-19(18)29-12-20(25)26)17-6-7-22-21(24-17)23-14-9-15(27-2)11-16(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,23,24)/p+1
InChIKeyPKIBKRGXPXPEBQ-UHFFFAOYSA-O
XLogP2.04
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium with MolForge

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-1,4-benzoxazin-3-one
CID 117001096
4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidine-2-carbonitrile
CID 116900870
6-[4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 44722665
6-[2-(cyclohexa-1,5-dien-1-ylamino)pyrimidin-4-yl]-4-methyl-1,4-benzoxazin-3-one
CID 163770888
(3-chlorophenyl)-[4-[3-oxo-4-(pyridin-4-ylmethyl)-1,4-benzoxazin-6-yl]pyrimidin-2-yl]azanium
CID 163561815
6-[2-(3-methoxyanilino)-4-pyridinyl]-4-methyl-1,4-benzoxazin-3-one
CID 10338616
6-(6-amino-2-methylpyrimidin-4-yl)-4-methyl-1,4-benzoxazin-3-one
CID 96667520
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-1,2-oxazole-5-carbonyl chloride
CID 82371328
6-(2-anilino-4-pyridinyl)-4-methyl-1,4-benzoxazin-3-one;ethane
CID 90868639
6-(6-amino-8-methylimidazo[1,2-a]pyridin-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 93206340
4-[3-(4-methoxyphenoxy)propyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696023

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium?
The IUPAC name of (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium (CID 142893432) is (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium.
What is the SMILES notation for (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium?
The canonical SMILES for (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium is COc1cc([NH2+]c2nccc(-c3ccc4c(c3)N(C)C(=O)CO4)n2)cc(OC)c1.
What is the InChIKey of (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium?
The InChIKey is PKIBKRGXPXPEBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O4/c1-25-18-8-13(4-5-19(18)29-12-20(25)26)17-6-7-22-21(24-17)23-14-9-15(27-2)11-16(10-14)28-3/h4-11H,12H2,1-3H3,(H,22,23,24)/p+1.
What are the key properties of (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium?
(3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium has a molecular weight of 393.42 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl)-[4-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)pyrimidin-2-yl]azanium is sourced from PubChem (CID 142893432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).