6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

C21H20FN5O3 — CID 71794166

IUPAC6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(CCc1ccco1)Nc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C21H20FN5O3/c1-13(8-9-15-6-4-10-30-15)24-20-23-11-16-18(25-20)26-21(29)27(19(16)28)12-14-5-2-3-7-17(14)22/h2-7,10-11,13H,8-9,12H2,1H3,(H2,23,24,25,26,29)
InChIKeyHGFIODJWYQCBGF-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.69
Rot. Bonds7

About 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione

6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 71794166) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID71794166
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESCC(CCc1ccco1)Nc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1
InChIInChI=1S/C21H20FN5O3/c1-13(8-9-15-6-4-10-30-15)24-20-23-11-16-18(25-20)26-21(29)27(19(16)28)12-14-5-2-3-7-17(14)22/h2-7,10-11,13H,8-9,12H2,1H3,(H2,23,24,25,26,29)
InChIKeyHGFIODJWYQCBGF-UHFFFAOYSA-N
XLogP2.69
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 71794166) is 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is CC(CCc1ccco1)Nc1ncc2c(=O)n(Cc3ccccc3F)c(=O)[nH]c2n1.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is HGFIODJWYQCBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13(8-9-15-6-4-10-30-15)24-20-23-11-16-18(25-20)26-21(29)27(19(16)28)12-14-5-2-3-7-17(14)22/h2-7,10-11,13H,8-9,12H2,1H3,(H2,23,24,25,26,29).
What are the key properties of 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 409.42 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-2-[4-(furan-2-yl)butan-2-ylamino]-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 71794166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).