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

C21H19N5O3 — CID 158152535

IUPAC2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1cccc(-n2c(=O)[nH]c3nc(NCCc4cccc(O)c4)ncc3c2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-4-2-6-15(10-13)26-19(28)17-12-23-20(24-18(17)25-21(26)29)22-9-8-14-5-3-7-16(27)11-14/h2-7,10-12,27H,8-9H2,1H3,(H2,22,23,24,25,29)
InChIKeyUPAYRMUXOKIRQS-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.14
Rot. Bonds5

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

2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 158152535) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID158152535
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCc1cccc(-n2c(=O)[nH]c3nc(NCCc4cccc(O)c4)ncc3c2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-4-2-6-15(10-13)26-19(28)17-12-23-20(24-18(17)25-21(26)29)22-9-8-14-5-3-7-16(27)11-14/h2-7,10-12,27H,8-9H2,1H3,(H2,22,23,24,25,29)
InChIKeyUPAYRMUXOKIRQS-UHFFFAOYSA-N
XLogP2.14
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(4-methoxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 159980239
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326
6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333253
6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333304
2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794115
3-[2-(pyrimidin-2-ylamino)ethyl]phenol
CID 133291508
6-(2,3-dimethylphenyl)-2-[(2-methoxyphenyl)methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333259
6-(2,3-dimethylphenyl)-2-(furan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333266
8-phenyl-11-(2-phenylethylamino)-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90407892
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
4,6-dimethyl-N-[2-(3-methylphenyl)ethyl]pyrimidin-2-amine
CID 62313023
azane;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(3-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;ethyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate;6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione;hydrate
CID 167698031

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 158152535) is 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is Cc1cccc(-n2c(=O)[nH]c3nc(NCCc4cccc(O)c4)ncc3c2=O)c1.
What is the InChIKey of 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is UPAYRMUXOKIRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-4-2-6-15(10-13)26-19(28)17-12-23-20(24-18(17)25-21(26)29)22-9-8-14-5-3-7-16(27)11-14/h2-7,10-12,27H,8-9H2,1H3,(H2,22,23,24,25,29).
What are the key properties of 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 389.42 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxyphenyl)ethylamino]-6-(3-methylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 158152535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).