3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine

C14H21ClN6O — CID 165053605

IUPAC3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine
SMILESC/N=C(\C)C(=C(C)N)c1nc(Cl)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C14H21ClN6O/c1-8-7-22-6-5-21(8)14-19-12(18-13(15)20-14)11(9(2)16)10(3)17-4/h8H,5-7,16H2,1-4H3/b11-9?,17-10+/t8-/m1/s1
InChIKeyLDBJNDHFVYEQMQ-WCRCODQVSA-N
MW324.82 g/mol
LogP1.53
Rot. Bonds3

About 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine

3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine (PubChem CID 165053605) has the molecular formula C14H21ClN6O and a molecular weight of 324.82 g/mol. Its IUPAC name is 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine.

Molecular Properties

Compound Name3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine
PubChem CID165053605
Molecular FormulaC14H21ClN6O
Molecular Weight324.82 g/mol
Exact Mass324.15
IUPAC Name3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine
SMILESC/N=C(\C)C(=C(C)N)c1nc(Cl)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C14H21ClN6O/c1-8-7-22-6-5-21(8)14-19-12(18-13(15)20-14)11(9(2)16)10(3)17-4/h8H,5-7,16H2,1-4H3/b11-9?,17-10+/t8-/m1/s1
InChIKeyLDBJNDHFVYEQMQ-WCRCODQVSA-N
XLogP1.53
TPSA89.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
(3R)-4-(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)-3-methylmorpholine
CID 138660464
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3,3-dimethylmorpholine
CID 137453790
(3R)-4-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-propylmorpholine
CID 139505136
3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-6-oxa-3-azabicyclo[3.1.1]heptane
CID 137453766
1-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]ethanesulfonamide
CID 166756211
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 166756249
1-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-N-methylmethanimine
CID 139406092

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine?
The IUPAC name of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine (CID 165053605) is 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine.
What is the SMILES notation for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine?
The canonical SMILES for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine is C/N=C(\C)C(=C(C)N)c1nc(Cl)nc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine?
The InChIKey is LDBJNDHFVYEQMQ-WCRCODQVSA-N. The full InChI is InChI=1S/C14H21ClN6O/c1-8-7-22-6-5-21(8)14-19-12(18-13(15)20-14)11(9(2)16)10(3)17-4/h8H,5-7,16H2,1-4H3/b11-9?,17-10+/t8-/m1/s1.
What are the key properties of 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine?
3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine has a molecular weight of 324.82 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-4-methyliminopent-2-en-2-amine is sourced from PubChem (CID 165053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).