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

C27H38ClFN6O2 — CID 18444876

IUPAC3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H38ClFN6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32)
InChIKeyHZOUOPNETUWFFK-UHFFFAOYSA-N
MW533.09 g/mol
LogP6.09
Rot. Bonds12

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

3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444876) has the molecular formula C27H38ClFN6O2 and a molecular weight of 533.09 g/mol. Its IUPAC name is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444876
Molecular FormulaC27H38ClFN6O2
Molecular Weight533.09 g/mol
Exact Mass532.27
IUPAC Name3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F
InChIInChI=1S/C27H38ClFN6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32)
InChIKeyHZOUOPNETUWFFK-UHFFFAOYSA-N
XLogP6.09
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.09
LogP ≤ 56.09
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)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444876) is 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1ccc(Cl)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1F.
What is the InChIKey of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is HZOUOPNETUWFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN6O2/c1-4-33(5-2)16-10-9-15-30-26-31-17-19-18-34(24-21(28)13-14-22(23(24)29)37-6-3)27(36)35(25(19)32-26)20-11-7-8-12-20/h13-14,17,20H,4-12,15-16,18H2,1-3H3,(H,30,31,32).
What are the key properties of 3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(6-chloro-3-ethoxy-2-fluorophenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 533.09 g/mol, XLogP of 6.09, 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)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).