(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone

C12H11N3O2 — CID 116602325

IUPAC(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone
SMILESCOc1ccc(C(=O)c2cncnc2)c(N)c1
InChIInChI=1S/C12H11N3O2/c1-17-9-2-3-10(11(13)4-9)12(16)8-5-14-7-15-6-8/h2-7H,13H2,1H3
InChIKeyOZLCDHSJSSKFGP-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.30
Rot. Bonds3

About (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone

(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone (PubChem CID 116602325) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone.

Molecular Properties

Compound Name(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone
PubChem CID116602325
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone
SMILESCOc1ccc(C(=O)c2cncnc2)c(N)c1
InChIInChI=1S/C12H11N3O2/c1-17-9-2-3-10(11(13)4-9)12(16)8-5-14-7-15-6-8/h2-7H,13H2,1H3
InChIKeyOZLCDHSJSSKFGP-UHFFFAOYSA-N
XLogP1.30
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methoxy-N-pyrimidin-5-ylbenzamide
CID 107588666
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
N-(2-amino-4-methoxyphenyl)pyrimidine-5-carboxamide
CID 102921224
(2-amino-4-methoxyphenyl)-(2-chlorophenyl)methanone
CID 116602267
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
2-amino-1-(2-amino-4-methoxyphenyl)ethanone
CID 105438694
1-(2-amino-4-methoxyphenyl)-2,2-dichloroethanone
CID 45117929
2-amino-4-methoxy-N-(2-methoxyethoxy)benzamide
CID 82721345
2-amino-4-methoxy-N-pyrazin-2-ylbenzamide
CID 113305136
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
(2-amino-5-methoxyphenyl)-(1-methylpyrazol-4-yl)methanone
CID 116602543
(E)-2-amino-1-(2-amino-4-methoxyphenyl)-3-hydroxyprop-2-en-1-one
CID 156713473

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone?
The IUPAC name of (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone (CID 116602325) is (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone.
What is the SMILES notation for (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone?
The canonical SMILES for (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone is COc1ccc(C(=O)c2cncnc2)c(N)c1.
What is the InChIKey of (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone?
The InChIKey is OZLCDHSJSSKFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-17-9-2-3-10(11(13)4-9)12(16)8-5-14-7-15-6-8/h2-7H,13H2,1H3.
What are the key properties of (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone?
(2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone has a molecular weight of 229.24 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methoxyphenyl)-pyrimidin-5-ylmethanone is sourced from PubChem (CID 116602325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).