6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane

C19H30BrN5O — CID 156721310

IUPAC6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane
SMILESCC1CNCCNC1.CCCCc1nc2ncc(Br)cc2c(=O)n1CC
InChIInChI=1S/C13H16BrN3O.C6H14N2/c1-3-5-6-11-16-12-10(7-9(14)8-15-12)13(18)17(11)4-2;1-6-4-7-2-3-8-5-6/h7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyMTLATXWZDFWPSR-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.73
Rot. Bonds4

About 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane

6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane (PubChem CID 156721310) has the molecular formula C19H30BrN5O and a molecular weight of 424.39 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane.

Molecular Properties

Compound Name6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane
PubChem CID156721310
Molecular FormulaC19H30BrN5O
Molecular Weight424.39 g/mol
Exact Mass423.16
IUPAC Name6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane
SMILESCC1CNCCNC1.CCCCc1nc2ncc(Br)cc2c(=O)n1CC
InChIInChI=1S/C13H16BrN3O.C6H14N2/c1-3-5-6-11-16-12-10(7-9(14)8-15-12)13(18)17(11)4-2;1-6-4-7-2-3-8-5-6/h7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3
InChIKeyMTLATXWZDFWPSR-UHFFFAOYSA-N
XLogP2.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane?
The IUPAC name of 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane (CID 156721310) is 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane.
What is the SMILES notation for 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane?
The canonical SMILES for 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane is CC1CNCCNC1.CCCCc1nc2ncc(Br)cc2c(=O)n1CC.
What is the InChIKey of 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane?
The InChIKey is MTLATXWZDFWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O.C6H14N2/c1-3-5-6-11-16-12-10(7-9(14)8-15-12)13(18)17(11)4-2;1-6-4-7-2-3-8-5-6/h7-8H,3-6H2,1-2H3;6-8H,2-5H2,1H3.
What are the key properties of 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane?
6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane has a molecular weight of 424.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-ethylpyrido[2,3-d]pyrimidin-4-one;6-methyl-1,4-diazepane is sourced from PubChem (CID 156721310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).