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

C26H36ClFN6O2 — CID 18444880

IUPAC3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(Cl)ccc(OC)c1F)C2
InChIInChI=1S/C26H36ClFN6O2/c1-4-32(5-2)15-9-8-14-29-25-30-16-18-17-33(23-20(27)12-13-21(36-3)22(23)28)26(35)34(24(18)31-25)19-10-6-7-11-19/h12-13,16,19H,4-11,14-15,17H2,1-3H3,(H,29,30,31)
InChIKeySSKGCHFBYWPXJL-UHFFFAOYSA-N
MW519.07 g/mol
LogP5.70
Rot. Bonds11

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

3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444880) has the molecular formula C26H36ClFN6O2 and a molecular weight of 519.07 g/mol. Its IUPAC name is 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444880
Molecular FormulaC26H36ClFN6O2
Molecular Weight519.07 g/mol
Exact Mass518.26
IUPAC Name3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(Cl)ccc(OC)c1F)C2
InChIInChI=1S/C26H36ClFN6O2/c1-4-32(5-2)15-9-8-14-29-25-30-16-18-17-33(23-20(27)12-13-21(36-3)22(23)28)26(35)34(24(18)31-25)19-10-6-7-11-19/h12-13,16,19H,4-11,14-15,17H2,1-3H3,(H,29,30,31)
InChIKeySSKGCHFBYWPXJL-UHFFFAOYSA-N
XLogP5.70
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 55.70
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-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444880) is 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(Cl)ccc(OC)c1F)C2.
What is the InChIKey of 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SSKGCHFBYWPXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClFN6O2/c1-4-32(5-2)15-9-8-14-29-25-30-16-18-17-33(23-20(27)12-13-21(36-3)22(23)28)26(35)34(24(18)31-25)19-10-6-7-11-19/h12-13,16,19H,4-11,14-15,17H2,1-3H3,(H,29,30,31).
What are the key properties of 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 519.07 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2-fluoro-3-methoxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).