2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C22H21N5O3 — CID 159980239

IUPAC2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(CCNc2ncc3c(=O)n(-c4cccc(C)c4)c(=O)[nH]c3n2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-4-3-5-16(12-14)27-20(28)18-13-24-21(25-19(18)26-22(27)29)23-11-10-15-6-8-17(30-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26,29)
InChIKeyNIPCDFKTTMNOSU-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.44
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 159980239) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID159980239
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(CCNc2ncc3c(=O)n(-c4cccc(C)c4)c(=O)[nH]c3n2)cc1
InChIInChI=1S/C22H21N5O3/c1-14-4-3-5-16(12-14)27-20(28)18-13-24-21(25-19(18)26-22(27)29)23-11-10-15-6-8-17(30-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26,29)
InChIKeyNIPCDFKTTMNOSU-UHFFFAOYSA-N
XLogP2.44
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 158152535
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326
6-(2,4-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333355
6-(2,4-dimethylphenyl)-2-(2-thiophen-2-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333364
6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333259
2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333322
11-(4-methoxyanilino)-8-(3-methylphenyl)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90451265
11-[2-(3,4-dimethoxyphenyl)ethylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408256
6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333253
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333304
6-[2-(3,4-dimethoxyphenyl)ethylamino]-1-methyl-3-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-2,4-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(3-methylphenyl)-5H-pyrido[3,4-d]pyrimidine-6,8-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-7-(2-methylpropyl)-5H-pyrido[3,4-d]pyrimidine-6,8-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methylpropyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;6-[2-(3-fluorophenyl)ethylamino]-1-methyl-3-(3-methylphenyl)pyrimido[5,4-d]pyrimidine-2,4-dione;2-[2-(3-fluorophenyl)ethylamino]-7-(3-methylphenyl)-5H-pyrido[3,4-d]pyrimidine-6,8-dione;2-[2-(4-fluorophenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3-fluorophenyl)ethylamino]-7-(2-methylpropyl)-5H-pyrido[3,4-d]pyrimidine-6,8-dione;2-(2-methoxyethylamino)-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;6-(3-methylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 167592288

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 159980239) is 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(C)c4)c(=O)[nH]c3n2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is NIPCDFKTTMNOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-14-4-3-5-16(12-14)27-20(28)18-13-24-21(25-19(18)26-22(27)29)23-11-10-15-6-8-17(30-2)9-7-15/h3-9,12-13H,10-11H2,1-2H3,(H2,23,24,25,26,29).
What are the key properties of 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 403.44 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 159980239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).