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

C27H38ClFN6O3 — CID 18444877

IUPAC3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(O)c(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1Cl
InChIInChI=1S/C27H38ClFN6O3/c1-4-33(5-2)14-10-9-13-30-26-31-16-18-17-34(24-22(28)21(38-6-3)15-20(36)23(24)29)27(37)35(25(18)32-26)19-11-7-8-12-19/h15-16,19,36H,4-14,17H2,1-3H3,(H,30,31,32)
InChIKeyLAISQRBNNTVICJ-UHFFFAOYSA-N
MW549.09 g/mol
LogP5.80
Rot. Bonds12

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

3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 18444877) has the molecular formula C27H38ClFN6O3 and a molecular weight of 549.09 g/mol. Its IUPAC name is 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID18444877
Molecular FormulaC27H38ClFN6O3
Molecular Weight549.09 g/mol
Exact Mass548.27
IUPAC Name3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCCOc1cc(O)c(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1Cl
InChIInChI=1S/C27H38ClFN6O3/c1-4-33(5-2)14-10-9-13-30-26-31-16-18-17-34(24-22(28)21(38-6-3)15-20(36)23(24)29)27(37)35(25(18)32-26)19-11-7-8-12-19/h15-16,19,36H,4-14,17H2,1-3H3,(H,30,31,32)
InChIKeyLAISQRBNNTVICJ-UHFFFAOYSA-N
XLogP5.80
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 55.80
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 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 18444877) is 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CCOc1cc(O)c(F)c(N2Cc3cnc(NCCCCN(CC)CC)nc3N(C3CCCC3)C2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is LAISQRBNNTVICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN6O3/c1-4-33(5-2)14-10-9-13-30-26-31-16-18-17-34(24-22(28)21(38-6-3)15-20(36)23(24)29)27(37)35(25(18)32-26)19-11-7-8-12-19/h15-16,19,36H,4-14,17H2,1-3H3,(H,30,31,32).
What are the key properties of 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 549.09 g/mol, XLogP of 5.80, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-ethoxy-6-fluoro-5-hydroxyphenyl)-1-cyclopentyl-7-[4-(diethylamino)butylamino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 18444877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).