1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

C20H18Cl2N4O2 — CID 16764326

IUPAC1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(Cc1ccc(Cl)cc1)CN2
InChIInChI=1S/C20H18Cl2N4O2/c1-12-16(22)3-2-4-17(12)26-18-15(19(27)24-20(26)28)10-25(11-23-18)9-13-5-7-14(21)8-6-13/h2-8,23H,9-11H2,1H3,(H,24,27,28)
InChIKeyLUXWNNXYYJVSQX-UHFFFAOYSA-N
MW417.30 g/mol
LogP3.53
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione

1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16764326) has the molecular formula C20H18Cl2N4O2 and a molecular weight of 417.30 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16764326
Molecular FormulaC20H18Cl2N4O2
Molecular Weight417.30 g/mol
Exact Mass416.08
IUPAC Name1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(Cc1ccc(Cl)cc1)CN2
InChIInChI=1S/C20H18Cl2N4O2/c1-12-16(22)3-2-4-17(12)26-18-15(19(27)24-20(26)28)10-25(11-23-18)9-13-5-7-14(21)8-6-13/h2-8,23H,9-11H2,1H3,(H,24,27,28)
InChIKeyLUXWNNXYYJVSQX-UHFFFAOYSA-N
XLogP3.53
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)-6-cyclopentyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764324
1-(3-chloro-2-methylphenyl)-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16764332
1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 17087961
6-[(2S)-butan-2-yl]-1-(2,3-dimethylphenyl)-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7659940
1-benzyl-6-butyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 2073680
1-[(2-chlorophenyl)methyl]-6-cyclohexyl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7711053
6-cyclohexyl-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7711016
6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
1-(3-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187486
2-(4-chlorophenyl)-6-[(3,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918282
6-hydroxy-1-(3-iodo-2-methylphenyl)-5-methylpyrimidine-2,4-dione
CID 114258109
6-benzyl-2-(4-chlorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137091053

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16764326) is 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is Cc1c(Cl)cccc1-n1c2c(c(=O)[nH]c1=O)CN(Cc1ccc(Cl)cc1)CN2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is LUXWNNXYYJVSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2/c1-12-16(22)3-2-4-17(12)26-18-15(19(27)24-20(26)28)10-25(11-23-18)9-13-5-7-14(21)8-6-13/h2-8,23H,9-11H2,1H3,(H,24,27,28).
What are the key properties of 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione?
1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 417.30 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-6-[(4-chlorophenyl)methyl]-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16764326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).