3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C16H16Cl2N4O3 — CID 166655203

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(C)nc3N(C)C2=O)c1Cl
InChIInChI=1S/C16H16Cl2N4O3/c1-8-19-6-9-7-22(16(23)21(2)15(9)20-8)14-12(17)10(24-3)5-11(25-4)13(14)18/h5-6H,7H2,1-4H3
InChIKeyIIVZAYCXOQOOIU-UHFFFAOYSA-N
MW383.24 g/mol
LogP3.69
Rot. Bonds3

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166655203) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166655203
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(C)nc3N(C)C2=O)c1Cl
InChIInChI=1S/C16H16Cl2N4O3/c1-8-19-6-9-7-22(16(23)21(2)15(9)20-8)14-12(17)10(24-3)5-11(25-4)13(14)18/h5-6H,7H2,1-4H3
InChIKeyIIVZAYCXOQOOIU-UHFFFAOYSA-N
XLogP3.69
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxy-3,5-dimethoxy-6-methylphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 144708989
7-[[(1R,2S)-2-aminocyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;hydrochloride
CID 169431994
N-[(1S)-2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclopentyl]prop-2-enamide
CID 166958406
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,1-dioxothiolan-3-yl]acetamide
CID 129167624
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
N-[(1S,2R)-2-[[3-(2-chloro-3,5-dimethoxy-6-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 166655191
7-[[(1R,2S)-2-amino-5-cyclobutylcyclohexyl]amino]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 129167710
N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]oxy]phenyl]prop-2-enamide
CID 90436839
N-[5-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-oxopiperidin-4-yl]acetamide
CID 130435615
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxan-3-yl]prop-2-enamide
CID 123641637
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]-N-methylprop-2-enamide
CID 86269984
N-[2-[[3-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
CID 144709221

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166655203) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(C)nc3N(C)C2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IIVZAYCXOQOOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c1-8-19-6-9-7-22(16(23)21(2)15(9)20-8)14-12(17)10(24-3)5-11(25-4)13(14)18/h5-6H,7H2,1-4H3.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 383.24 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1,7-dimethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166655203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).