6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C20H18N6O2 — CID 53333253

IUPAC6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCc1ccc(-n2c(=O)[nH]c3nc(NCc4cccnc4)ncc3c2=O)cc1
InChIInChI=1S/C20H18N6O2/c1-2-13-5-7-15(8-6-13)26-18(27)16-12-23-19(24-17(16)25-20(26)28)22-11-14-4-3-9-21-10-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,25,28)
InChIKeyVWTUFSLDKLIVLE-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.04
Rot. Bonds5

About 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333253) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333253
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCCc1ccc(-n2c(=O)[nH]c3nc(NCc4cccnc4)ncc3c2=O)cc1
InChIInChI=1S/C20H18N6O2/c1-2-13-5-7-15(8-6-13)26-18(27)16-12-23-19(24-17(16)25-20(26)28)22-11-14-4-3-9-21-10-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,25,28)
InChIKeyVWTUFSLDKLIVLE-UHFFFAOYSA-N
XLogP2.04
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,4-difluorophenyl)methylamino]-6-(4-ethylphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333245
2-[(3-chlorophenyl)methylamino]-6-(2-fluorophenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794115
2-[(3,5-difluorophenyl)methylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333322
6-(3-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333304
6-benzyl-2-(1-pyridin-3-ylethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 71794110
N-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-4-carboxamide
CID 109307225
2-N-(4-ethylphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893462
2-[2-(3,4-dimethoxyphenyl)ethylamino]-6-(2-methoxyphenyl)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 53333326
5-ethyl-N-(pyridin-3-ylmethyl)-1,3-thiazol-2-amine
CID 104599802
2-N-ethyl-5-fluoro-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 80771845
3-(2-methylphenyl)-6-(pyridin-3-ylmethylamino)-1H-pyrimidine-2,4-dione
CID 90489777
5-methyl-4-N-propyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 117089684

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333253) is 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CCc1ccc(-n2c(=O)[nH]c3nc(NCc4cccnc4)ncc3c2=O)cc1.
What is the InChIKey of 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is VWTUFSLDKLIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-2-13-5-7-15(8-6-13)26-18(27)16-12-23-19(24-17(16)25-20(26)28)22-11-14-4-3-9-21-10-14/h3-10,12H,2,11H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 374.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenyl)-2-(pyridin-3-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).