1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol

C21H21Cl3N4O3 — CID 135181401

IUPAC1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCOc1cc(OC)c(Cl)c(-c2nc(N3CCC(C)(O)CC3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C21H21Cl3N4O3/c1-21(29)4-6-28(7-5-21)20-11-8-15(22)25-10-12(11)26-19(27-20)16-17(23)13(30-2)9-14(31-3)18(16)24/h8-10,29H,4-7H2,1-3H3
InChIKeyKOUUNFMOONTSIM-UHFFFAOYSA-N
MW483.78 g/mol
LogP5.02
Rot. Bonds4

About 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol

1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (PubChem CID 135181401) has the molecular formula C21H21Cl3N4O3 and a molecular weight of 483.78 g/mol. Its IUPAC name is 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
PubChem CID135181401
Molecular FormulaC21H21Cl3N4O3
Molecular Weight483.78 g/mol
Exact Mass482.07
IUPAC Name1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol
SMILESCOc1cc(OC)c(Cl)c(-c2nc(N3CCC(C)(O)CC3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C21H21Cl3N4O3/c1-21(29)4-6-28(7-5-21)20-11-8-15(22)25-10-12(11)26-19(27-20)16-17(23)13(30-2)9-14(31-3)18(16)24/h8-10,29H,4-7H2,1-3H3
InChIKeyKOUUNFMOONTSIM-UHFFFAOYSA-N
XLogP5.02
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol (CID 135181401) is 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is COc1cc(OC)c(Cl)c(-c2nc(N3CCC(C)(O)CC3)c3cc(Cl)ncc3n2)c1Cl.
What is the InChIKey of 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
The InChIKey is KOUUNFMOONTSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N4O3/c1-21(29)4-6-28(7-5-21)20-11-8-15(22)25-10-12(11)26-19(27-20)16-17(23)13(30-2)9-14(31-3)18(16)24/h8-10,29H,4-7H2,1-3H3.
What are the key properties of 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol?
1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 483.78 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 135181401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).