4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one

C14H15BrN4O — CID 115144916

IUPAC4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCN(c1ccccc1Br)c1nc(=O)[nH]c2c1CNCC2
InChIInChI=1S/C14H15BrN4O/c1-19(12-5-3-2-4-10(12)15)13-9-8-16-7-6-11(9)17-14(20)18-13/h2-5,16H,6-8H2,1H3,(H,17,18,20)
InChIKeyXAVLKIVXAKRLAA-UHFFFAOYSA-N
MW335.21 g/mol
LogP1.95
Rot. Bonds2

About 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one

4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 115144916) has the molecular formula C14H15BrN4O and a molecular weight of 335.21 g/mol. Its IUPAC name is 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
PubChem CID115144916
Molecular FormulaC14H15BrN4O
Molecular Weight335.21 g/mol
Exact Mass334.04
IUPAC Name4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one
SMILESCN(c1ccccc1Br)c1nc(=O)[nH]c2c1CNCC2
InChIInChI=1S/C14H15BrN4O/c1-19(12-5-3-2-4-10(12)15)13-9-8-16-7-6-11(9)17-14(20)18-13/h2-5,16H,6-8H2,1H3,(H,17,18,20)
InChIKeyXAVLKIVXAKRLAA-UHFFFAOYSA-N
XLogP1.95
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The IUPAC name of 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 115144916) is 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The canonical SMILES for 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one is CN(c1ccccc1Br)c1nc(=O)[nH]c2c1CNCC2.
What is the InChIKey of 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
The InChIKey is XAVLKIVXAKRLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O/c1-19(12-5-3-2-4-10(12)15)13-9-8-16-7-6-11(9)17-14(20)18-13/h2-5,16H,6-8H2,1H3,(H,17,18,20).
What are the key properties of 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one?
4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 335.21 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-N-methylanilino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 115144916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).