2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one

C19H25BrN6O2 — CID 58278361

IUPAC2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2CC(=O)N(CC(C)C)c3c(Br)nc(N)nc32)c1C
InChIInChI=1S/C19H25BrN6O2/c1-10(2)7-26-14(27)9-25(18-15(26)17(20)23-19(21)24-18)8-13-12(4)16(28-5)11(3)6-22-13/h6,10H,7-9H2,1-5H3,(H2,21,23,24)
InChIKeyMTHZMOIQXNXBKI-UHFFFAOYSA-N
MW449.35 g/mol
LogP2.85
Rot. Bonds5

About 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one

2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one (PubChem CID 58278361) has the molecular formula C19H25BrN6O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one.

Molecular Properties

Compound Name2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
PubChem CID58278361
Molecular FormulaC19H25BrN6O2
Molecular Weight449.35 g/mol
Exact Mass448.12
IUPAC Name2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one
SMILESCOc1c(C)cnc(CN2CC(=O)N(CC(C)C)c3c(Br)nc(N)nc32)c1C
InChIInChI=1S/C19H25BrN6O2/c1-10(2)7-26-14(27)9-25(18-15(26)17(20)23-19(21)24-18)8-13-12(4)16(28-5)11(3)6-22-13/h6,10H,7-9H2,1-5H3,(H2,21,23,24)
InChIKeyMTHZMOIQXNXBKI-UHFFFAOYSA-N
XLogP2.85
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The IUPAC name of 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one (CID 58278361) is 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one.
What is the SMILES notation for 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The canonical SMILES for 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one is COc1c(C)cnc(CN2CC(=O)N(CC(C)C)c3c(Br)nc(N)nc32)c1C.
What is the InChIKey of 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
The InChIKey is MTHZMOIQXNXBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O2/c1-10(2)7-26-14(27)9-25(18-15(26)17(20)23-19(21)24-18)8-13-12(4)16(28-5)11(3)6-22-13/h6,10H,7-9H2,1-5H3,(H2,21,23,24).
What are the key properties of 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one?
2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one has a molecular weight of 449.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-8-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-(2-methylpropyl)-7H-pteridin-6-one is sourced from PubChem (CID 58278361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).