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

C17H16FN5O3 — CID 53333313

IUPAC6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCC3CCCO3)ncc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H16FN5O3/c18-10-3-1-4-11(7-10)23-15(24)13-9-20-16(21-14(13)22-17(23)25)19-8-12-5-2-6-26-12/h1,3-4,7,9,12H,2,5-6,8H2,(H2,19,20,21,22,25)
InChIKeyILDIKYBYTCEMEX-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.20
Rot. Bonds4

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

6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (PubChem CID 53333313) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
PubChem CID53333313
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Name6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
SMILESO=c1[nH]c2nc(NCC3CCCO3)ncc2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C17H16FN5O3/c18-10-3-1-4-11(7-10)23-15(24)13-9-20-16(21-14(13)22-17(23)25)19-8-12-5-2-6-26-12/h1,3-4,7,9,12H,2,5-6,8H2,(H2,19,20,21,22,25)
InChIKeyILDIKYBYTCEMEX-UHFFFAOYSA-N
XLogP1.20
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione (CID 53333313) is 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is O=c1[nH]c2nc(NCC3CCCO3)ncc2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
The InChIKey is ILDIKYBYTCEMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c18-10-3-1-4-11(7-10)23-15(24)13-9-20-16(21-14(13)22-17(23)25)19-8-12-5-2-6-26-12/h1,3-4,7,9,12H,2,5-6,8H2,(H2,19,20,21,22,25).
What are the key properties of 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione?
6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione has a molecular weight of 357.35 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2-(oxolan-2-ylmethylamino)-8H-pyrimido[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53333313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).