1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one

C13H16ClN5O — CID 57281161

IUPAC1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one
SMILESCCCN(C)c1ncn(Cc2cccnc2Cl)c(=O)n1
InChIInChI=1S/C13H16ClN5O/c1-3-7-18(2)12-16-9-19(13(20)17-12)8-10-5-4-6-15-11(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyVBBQJWAAODNABH-UHFFFAOYSA-N
MW293.76 g/mol
LogP1.58
Rot. Bonds5

About 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one

1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one (PubChem CID 57281161) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one.

Molecular Properties

Compound Name1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one
PubChem CID57281161
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one
SMILESCCCN(C)c1ncn(Cc2cccnc2Cl)c(=O)n1
InChIInChI=1S/C13H16ClN5O/c1-3-7-18(2)12-16-9-19(13(20)17-12)8-10-5-4-6-15-11(10)14/h4-6,9H,3,7-8H2,1-2H3
InChIKeyVBBQJWAAODNABH-UHFFFAOYSA-N
XLogP1.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 51.58
H-Bond Donors ≤ 50
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 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one?
The IUPAC name of 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one (CID 57281161) is 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one.
What is the SMILES notation for 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one?
The canonical SMILES for 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one is CCCN(C)c1ncn(Cc2cccnc2Cl)c(=O)n1.
What is the InChIKey of 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one?
The InChIKey is VBBQJWAAODNABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O/c1-3-7-18(2)12-16-9-19(13(20)17-12)8-10-5-4-6-15-11(10)14/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one?
1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one has a molecular weight of 293.76 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-3-pyridinyl)methyl]-4-[methyl(propyl)amino]-1,3,5-triazin-2-one is sourced from PubChem (CID 57281161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).