5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine

C16H20ClN5 — CID 23323059

IUPAC5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
SMILESCC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1
InChIInChI=1S/C16H20ClN5/c1-8-3-9(2)21-14-12(8)5-10(6-13(14)17)4-11-7-20-16(19)22-15(11)18/h5-9,21H,3-4H2,1-2H3,(H4,18,19,20,22)
InChIKeyVOABTGRNIMDWHY-UHFFFAOYSA-N
MW317.82 g/mol
LogP3.19
Rot. Bonds2

About 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine

5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 23323059) has the molecular formula C16H20ClN5 and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
PubChem CID23323059
Molecular FormulaC16H20ClN5
Molecular Weight317.82 g/mol
Exact Mass317.14
IUPAC Name5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
SMILESCC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1
InChIInChI=1S/C16H20ClN5/c1-8-3-9(2)21-14-12(8)5-10(6-13(14)17)4-11-7-20-16(19)22-15(11)18/h5-9,21H,3-4H2,1-2H3,(H4,18,19,20,22)
InChIKeyVOABTGRNIMDWHY-UHFFFAOYSA-N
XLogP3.19
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine (CID 23323059) is 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine is CC1CC(C)c2cc(Cc3cnc(N)nc3N)cc(Cl)c2N1.
What is the InChIKey of 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is VOABTGRNIMDWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5/c1-8-3-9(2)21-14-12(8)5-10(6-13(14)17)4-11-7-20-16(19)22-15(11)18/h5-9,21H,3-4H2,1-2H3,(H4,18,19,20,22).
What are the key properties of 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine?
5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 317.82 g/mol, XLogP of 3.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8-chloro-2,4-dimethyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 23323059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).