1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C20H20ClN4O2+ — CID 7677213

IUPAC1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](CCc1ccccc1)CN2
InChIInChI=1S/C20H19ClN4O2/c21-15-7-4-8-16(11-15)25-18-17(19(26)23-20(25)27)12-24(13-22-18)10-9-14-5-2-1-3-6-14/h1-8,11,22H,9-10,12-13H2,(H,23,26,27)/p+1
InChIKeyNQQBHNCYJUOUIN-UHFFFAOYSA-O
MW383.86 g/mol
LogP1.19
Rot. Bonds4

About 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7677213) has the molecular formula C20H20ClN4O2+ and a molecular weight of 383.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7677213
Molecular FormulaC20H20ClN4O2+
Molecular Weight383.86 g/mol
Exact Mass383.13
IUPAC Name1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](CCc1ccccc1)CN2
InChIInChI=1S/C20H19ClN4O2/c21-15-7-4-8-16(11-15)25-18-17(19(26)23-20(25)27)12-24(13-22-18)10-9-14-5-2-1-3-6-14/h1-8,11,22H,9-10,12-13H2,(H,23,26,27)/p+1
InChIKeyNQQBHNCYJUOUIN-UHFFFAOYSA-O
XLogP1.19
TPSA71.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7677213) is 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c2c1C[NH+](CCc1ccccc1)CN2.
What is the InChIKey of 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is NQQBHNCYJUOUIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19ClN4O2/c21-15-7-4-8-16(11-15)25-18-17(19(26)23-20(25)27)12-24(13-22-18)10-9-14-5-2-1-3-6-14/h1-8,11,22H,9-10,12-13H2,(H,23,26,27)/p+1.
What are the key properties of 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 383.86 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7677213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).