3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C24H34ClFN6O2 — CID 18445085

IUPAC3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(CC)C2=O)c1F
InChIInChI=1S/C24H34ClFN6O2/c1-5-30(6-2)14-10-9-13-27-23-28-15-17-16-32(24(33)31(7-3)22(17)29-23)21-18(25)11-12-19(20(21)26)34-8-4/h11-12,15H,5-10,13-14,16H2,1-4H3,(H,27,28,29)
InChIKeyRZWGBHDUFWEGBH-UHFFFAOYSA-N
MW493.03 g/mol
LogP5.17
Rot. Bonds12

About 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18445085) has the molecular formula C24H34ClFN6O2 and a molecular weight of 493.03 g/mol. Its IUPAC name is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18445085
Molecular FormulaC24H34ClFN6O2
Molecular Weight493.03 g/mol
Exact Mass492.24
IUPAC Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(CC)C2=O)c1F
InChIInChI=1S/C24H34ClFN6O2/c1-5-30(6-2)14-10-9-13-27-23-28-15-17-16-32(24(33)31(7-3)22(17)29-23)21-18(25)11-12-19(20(21)26)34-8-4/h11-12,15H,5-10,13-14,16H2,1-4H3,(H,27,28,29)
InChIKeyRZWGBHDUFWEGBH-UHFFFAOYSA-N
XLogP5.17
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.03
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18445085) is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(CC)C2=O)c1F.
What is the InChIKey of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is RZWGBHDUFWEGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFN6O2/c1-5-30(6-2)14-10-9-13-27-23-28-15-17-16-32(24(33)31(7-3)22(17)29-23)21-18(25)11-12-19(20(21)26)34-8-4/h11-12,15H,5-10,13-14,16H2,1-4H3,(H,27,28,29).
What are the key properties of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 493.03 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-7-[4-(diethylamino)butylamino]-1-ethyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18445085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).