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

C22H20FN5O4 — CID 164935785

IUPAC6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccc(F)c4)ncc3c2=O)cc1OC
InChIInChI=1S/C22H20FN5O4/c1-31-17-7-6-15(11-18(17)32-2)28-20(29)16-12-25-21(26-19(16)27-22(28)30)24-9-8-13-4-3-5-14(23)10-13/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyBSBSXFOSVJCAMN-UHFFFAOYSA-N
MW437.43 g/mol
LogP2.28
Rot. Bonds7

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

6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 164935785) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID164935785
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCOc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccc(F)c4)ncc3c2=O)cc1OC
InChIInChI=1S/C22H20FN5O4/c1-31-17-7-6-15(11-18(17)32-2)28-20(29)16-12-25-21(26-19(16)27-22(28)30)24-9-8-13-4-3-5-14(23)10-13/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyBSBSXFOSVJCAMN-UHFFFAOYSA-N
XLogP2.28
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 164935785) is 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is COc1ccc(-n2c(=O)[nH]c3nc(NCCc4cccc(F)c4)ncc3c2=O)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is BSBSXFOSVJCAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O4/c1-31-17-7-6-15(11-18(17)32-2)28-20(29)16-12-25-21(26-19(16)27-22(28)30)24-9-8-13-4-3-5-14(23)10-13/h3-7,10-12H,8-9H2,1-2H3,(H2,24,25,26,27,30).
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 437.43 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-[2-(3-fluorophenyl)ethylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 164935785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).