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

C25H34F2N6O2 — CID 18444866

IUPAC1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)ccc(O)c1F)C2
InChIInChI=1S/C25H34F2N6O2/c1-3-31(4-2)14-8-7-13-28-24-29-15-17-16-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(17)30-24)18-9-5-6-10-18/h11-12,15,18,34H,3-10,13-14,16H2,1-2H3,(H,28,29,30)
InChIKeyPYVQHFYNCDDUIZ-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.88
Rot. Bonds10

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

1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444866) has the molecular formula C25H34F2N6O2 and a molecular weight of 488.58 g/mol. Its IUPAC name is 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444866
Molecular FormulaC25H34F2N6O2
Molecular Weight488.58 g/mol
Exact Mass488.27
IUPAC Name1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)ccc(O)c1F)C2
InChIInChI=1S/C25H34F2N6O2/c1-3-31(4-2)14-8-7-13-28-24-29-15-17-16-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(17)30-24)18-9-5-6-10-18/h11-12,15,18,34H,3-10,13-14,16H2,1-2H3,(H,28,29,30)
InChIKeyPYVQHFYNCDDUIZ-UHFFFAOYSA-N
XLogP4.88
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
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 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444866) is 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCN(CC)CCCCNc1ncc2c(n1)N(C1CCCC1)C(=O)N(c1c(F)ccc(O)c1F)C2.
What is the InChIKey of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is PYVQHFYNCDDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N6O2/c1-3-31(4-2)14-8-7-13-28-24-29-15-17-16-32(22-19(26)11-12-20(34)21(22)27)25(35)33(23(17)30-24)18-9-5-6-10-18/h11-12,15,18,34H,3-10,13-14,16H2,1-2H3,(H,28,29,30).
What are the key properties of 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 488.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-7-[4-(diethylamino)butylamino]-3-(2,6-difluoro-3-hydroxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).