6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

C18H14Cl2N6O — CID 165415299

IUPAC6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1Cl)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C18H14Cl2N6O/c19-12-5-16(20)23-8-15(12)26-18(27)17-14(24-11-6-21-9-22-7-11)4-3-13(25-17)10-1-2-10/h3-10,24H,1-2H2,(H,26,27)
InChIKeyNXLGQEXMKLFQSQ-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.45
Rot. Bonds5

About 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide

6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (PubChem CID 165415299) has the molecular formula C18H14Cl2N6O and a molecular weight of 401.26 g/mol. Its IUPAC name is 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
PubChem CID165415299
Molecular FormulaC18H14Cl2N6O
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Name6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
SMILESO=C(Nc1cnc(Cl)cc1Cl)c1nc(C2CC2)ccc1Nc1cncnc1
InChIInChI=1S/C18H14Cl2N6O/c19-12-5-16(20)23-8-15(12)26-18(27)17-14(24-11-6-21-9-22-7-11)4-3-13(25-17)10-1-2-10/h3-10,24H,1-2H2,(H,26,27)
InChIKeyNXLGQEXMKLFQSQ-UHFFFAOYSA-N
XLogP4.45
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.45
H-Bond Donors ≤ 52
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 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The IUPAC name of 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide (CID 165415299) is 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is O=C(Nc1cnc(Cl)cc1Cl)c1nc(C2CC2)ccc1Nc1cncnc1.
What is the InChIKey of 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
The InChIKey is NXLGQEXMKLFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N6O/c19-12-5-16(20)23-8-15(12)26-18(27)17-14(24-11-6-21-9-22-7-11)4-3-13(25-17)10-1-2-10/h3-10,24H,1-2H2,(H,26,27).
What are the key properties of 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide?
6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide has a molecular weight of 401.26 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-(4,6-dichloro-3-pyridinyl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 165415299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).