1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C19H14Cl2N4O3 — CID 166958319

IUPAC1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(Cc2ccccc2)c2ncncc2CN1c1c(Cl)c(O)cc(O)c1Cl
InChIInChI=1S/C19H14Cl2N4O3/c20-15-13(26)6-14(27)16(21)17(15)24-9-12-7-22-10-23-18(12)25(19(24)28)8-11-4-2-1-3-5-11/h1-7,10,26-27H,8-9H2
InChIKeySNHNMGVVDNUACL-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.34
Rot. Bonds3

About 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166958319) has the molecular formula C19H14Cl2N4O3 and a molecular weight of 417.25 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166958319
Molecular FormulaC19H14Cl2N4O3
Molecular Weight417.25 g/mol
Exact Mass416.04
IUPAC Name1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(Cc2ccccc2)c2ncncc2CN1c1c(Cl)c(O)cc(O)c1Cl
InChIInChI=1S/C19H14Cl2N4O3/c20-15-13(26)6-14(27)16(21)17(15)24-9-12-7-22-10-23-18(12)25(19(24)28)8-11-4-2-1-3-5-11/h1-7,10,26-27H,8-9H2
InChIKeySNHNMGVVDNUACL-UHFFFAOYSA-N
XLogP4.34
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166958319) is 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is O=C1N(Cc2ccccc2)c2ncncc2CN1c1c(Cl)c(O)cc(O)c1Cl.
What is the InChIKey of 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SNHNMGVVDNUACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O3/c20-15-13(26)6-14(27)16(21)17(15)24-9-12-7-22-10-23-18(12)25(19(24)28)8-11-4-2-1-3-5-11/h1-7,10,26-27H,8-9H2.
What are the key properties of 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 417.25 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-dichloro-3,5-dihydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166958319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).