6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

C16H19ClN6 — CID 3985239

IUPAC6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1nc2nc(NCc3ccc(N(C)C)cc3)nn2c(C)c1Cl
InChIInChI=1S/C16H19ClN6/c1-10-14(17)11(2)23-16(19-10)20-15(21-23)18-9-12-5-7-13(8-6-12)22(3)4/h5-8H,9H2,1-4H3,(H,18,21)
InChIKeyMCXKBDGIVAAHIW-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.07
Rot. Bonds4

About 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine

6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (PubChem CID 3985239) has the molecular formula C16H19ClN6 and a molecular weight of 330.82 g/mol. Its IUPAC name is 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
PubChem CID3985239
Molecular FormulaC16H19ClN6
Molecular Weight330.82 g/mol
Exact Mass330.14
IUPAC Name6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
SMILESCc1nc2nc(NCc3ccc(N(C)C)cc3)nn2c(C)c1Cl
InChIInChI=1S/C16H19ClN6/c1-10-14(17)11(2)23-16(19-10)20-15(21-23)18-9-12-5-7-13(8-6-12)22(3)4/h5-8H,9H2,1-4H3,(H,18,21)
InChIKeyMCXKBDGIVAAHIW-UHFFFAOYSA-N
XLogP3.07
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine (CID 3985239) is 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is Cc1nc2nc(NCc3ccc(N(C)C)cc3)nn2c(C)c1Cl.
What is the InChIKey of 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is MCXKBDGIVAAHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6/c1-10-14(17)11(2)23-16(19-10)20-15(21-23)18-9-12-5-7-13(8-6-12)22(3)4/h5-8H,9H2,1-4H3,(H,18,21).
What are the key properties of 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine?
6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 330.82 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 3985239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).