trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide

C16H11Cl2N5O — CID 140921208

IUPACtrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cc2cc(Cl)nc(Cl)c2cn1)[C@@H]1C[C@H]1c1ncccn1
InChIInChI=1S/C16H11Cl2N5O/c17-12-4-8-5-13(21-7-11(8)14(18)22-12)23-16(24)10-6-9(10)15-19-2-1-3-20-15/h1-5,7,9-10H,6H2,(H,21,23,24)/t9-,10-/m1/s1
InChIKeyNHDMSTJXTIRXTR-NXEZZACHSA-N
MW360.20 g/mol
LogP3.47
Rot. Bonds3

About trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide (PubChem CID 140921208) has the molecular formula C16H11Cl2N5O and a molecular weight of 360.20 g/mol. Its IUPAC name is trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
PubChem CID140921208
Molecular FormulaC16H11Cl2N5O
Molecular Weight360.20 g/mol
Exact Mass359.03
IUPAC Nametrans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
SMILESO=C(Nc1cc2cc(Cl)nc(Cl)c2cn1)[C@@H]1C[C@H]1c1ncccn1
InChIInChI=1S/C16H11Cl2N5O/c17-12-4-8-5-13(21-7-11(8)14(18)22-12)23-16(24)10-6-9(10)15-19-2-1-3-20-15/h1-5,7,9-10H,6H2,(H,21,23,24)/t9-,10-/m1/s1
InChIKeyNHDMSTJXTIRXTR-NXEZZACHSA-N
XLogP3.47
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide (CID 140921208) is trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide is O=C(Nc1cc2cc(Cl)nc(Cl)c2cn1)[C@@H]1C[C@H]1c1ncccn1.
What is the InChIKey of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
The InChIKey is NHDMSTJXTIRXTR-NXEZZACHSA-N. The full InChI is InChI=1S/C16H11Cl2N5O/c17-12-4-8-5-13(21-7-11(8)14(18)22-12)23-16(24)10-6-9(10)15-19-2-1-3-20-15/h1-5,7,9-10H,6H2,(H,21,23,24)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide has a molecular weight of 360.20 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(6,8-dichloro-2,7-naphthyridin-3-yl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 140921208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).