N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide

C19H15Cl3N4O3 — CID 135181399

IUPACN-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2nc(NC(=O)C3CC3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C19H15Cl3N4O3/c1-28-11-6-12(29-2)16(22)14(15(11)21)18-24-10-7-23-13(20)5-9(10)17(25-18)26-19(27)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,24,25,26,27)
InChIKeyRVVRMBYZWIPQSP-UHFFFAOYSA-N
MW453.71 g/mol
LogP5.02
Rot. Bonds5

About N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 135181399) has the molecular formula C19H15Cl3N4O3 and a molecular weight of 453.71 g/mol. Its IUPAC name is N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID135181399
Molecular FormulaC19H15Cl3N4O3
Molecular Weight453.71 g/mol
Exact Mass452.02
IUPAC NameN-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2nc(NC(=O)C3CC3)c3cc(Cl)ncc3n2)c1Cl
InChIInChI=1S/C19H15Cl3N4O3/c1-28-11-6-12(29-2)16(22)14(15(11)21)18-24-10-7-23-13(20)5-9(10)17(25-18)26-19(27)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,24,25,26,27)
InChIKeyRVVRMBYZWIPQSP-UHFFFAOYSA-N
XLogP5.02
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide (CID 135181399) is N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide is COc1cc(OC)c(Cl)c(-c2nc(NC(=O)C3CC3)c3cc(Cl)ncc3n2)c1Cl.
What is the InChIKey of N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is RVVRMBYZWIPQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N4O3/c1-28-11-6-12(29-2)16(22)14(15(11)21)18-24-10-7-23-13(20)5-9(10)17(25-18)26-19(27)8-3-4-8/h5-8H,3-4H2,1-2H3,(H,24,25,26,27).
What are the key properties of N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 453.71 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 135181399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).