3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

C18H11Cl2N7O2 — CID 138530917

IUPAC3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3cc4[nH]ncc4cn3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2N7O2/c19-11-2-1-3-12(20)15(11)27-8-29-16-10(17(27)28)7-22-18(25-16)24-14-4-13-9(5-21-14)6-23-26-13/h1-7H,8H2,(H,23,26)(H,21,22,24,25)
InChIKeyVTHKXYUHKGVQIH-UHFFFAOYSA-N
MW428.24 g/mol
LogP3.80
Rot. Bonds3

About 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one

3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 138530917) has the molecular formula C18H11Cl2N7O2 and a molecular weight of 428.24 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID138530917
Molecular FormulaC18H11Cl2N7O2
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one
SMILESO=C1c2cnc(Nc3cc4[nH]ncc4cn3)nc2OCN1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H11Cl2N7O2/c19-11-2-1-3-12(20)15(11)27-8-29-16-10(17(27)28)7-22-18(25-16)24-14-4-13-9(5-21-14)6-23-26-13/h1-7H,8H2,(H,23,26)(H,21,22,24,25)
InChIKeyVTHKXYUHKGVQIH-UHFFFAOYSA-N
XLogP3.80
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one (CID 138530917) is 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is O=C1c2cnc(Nc3cc4[nH]ncc4cn3)nc2OCN1c1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is VTHKXYUHKGVQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N7O2/c19-11-2-1-3-12(20)15(11)27-8-29-16-10(17(27)28)7-22-18(25-16)24-14-4-13-9(5-21-14)6-23-26-13/h1-7H,8H2,(H,23,26)(H,21,22,24,25).
What are the key properties of 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one?
3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 428.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-7-(1H-pyrazolo[4,3-c]pyridin-6-ylamino)-2H-pyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 138530917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).