1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C20H26FN5O4 — CID 10002154

IUPAC1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2F)Cc2cnc(NCCCCO)nc21
InChIInChI=1S/C20H26FN5O4/c1-4-25-18-13(11-23-19(24-18)22-7-5-6-8-27)12-26(20(25)28)15-9-14(29-2)10-16(30-3)17(15)21/h9-11,27H,4-8,12H2,1-3H3,(H,22,23,24)
InChIKeyGYZGTFODSDPKKI-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.78
Rot. Bonds9

About 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 10002154) has the molecular formula C20H26FN5O4 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID10002154
Molecular FormulaC20H26FN5O4
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Name1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN1C(=O)N(c2cc(OC)cc(OC)c2F)Cc2cnc(NCCCCO)nc21
InChIInChI=1S/C20H26FN5O4/c1-4-25-18-13(11-23-19(24-18)22-7-5-6-8-27)12-26(20(25)28)15-9-14(29-2)10-16(30-3)17(15)21/h9-11,27H,4-8,12H2,1-3H3,(H,22,23,24)
InChIKeyGYZGTFODSDPKKI-UHFFFAOYSA-N
XLogP2.78
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 10002154) is 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN1C(=O)N(c2cc(OC)cc(OC)c2F)Cc2cnc(NCCCCO)nc21.
What is the InChIKey of 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is GYZGTFODSDPKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4/c1-4-25-18-13(11-23-19(24-18)22-7-5-6-8-27)12-26(20(25)28)15-9-14(29-2)10-16(30-3)17(15)21/h9-11,27H,4-8,12H2,1-3H3,(H,22,23,24).
What are the key properties of 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 419.46 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-fluoro-3,5-dimethoxyphenyl)-7-(4-hydroxybutylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 10002154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).