2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine

C18H27N7 — CID 40808769

IUPAC2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ccc(N2CCCCC2)cc1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C18H27N7/c1-13(16-21-17(19)23-18(22-16)24(2)3)20-14-7-9-15(10-8-14)25-11-5-4-6-12-25/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1
InChIKeyXWYSYXQCNBNTRN-ZDUSSCGKSA-N
MW341.46 g/mol
LogP2.68
Rot. Bonds5

About 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine

2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 40808769) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine
PubChem CID40808769
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1ccc(N2CCCCC2)cc1)c1nc(N)nc(N(C)C)n1
InChIInChI=1S/C18H27N7/c1-13(16-21-17(19)23-18(22-16)24(2)3)20-14-7-9-15(10-8-14)25-11-5-4-6-12-25/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1
InChIKeyXWYSYXQCNBNTRN-ZDUSSCGKSA-N
XLogP2.68
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[(1S)-1-(4-ethoxyanilino)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 41260428
6-[1-(cyclopentylamino)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 17463429
2-N,2-N-dimethyl-6-[1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3,5-triazine-2,4-diamine
CID 18124256
N-[1-(2-chlorophenyl)ethyl]-4-pyrrolidin-1-ylaniline
CID 43226933
N-[1-(3-methylthiophen-2-yl)ethyl]-4-piperidin-1-ylaniline
CID 63992461
N-(5-methylhexan-2-yl)-4-pyrrolidin-1-ylaniline
CID 43732186
N-[1-(2-fluorophenyl)ethyl]-4-pyrrolidin-1-ylaniline
CID 43732210
4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4,6-triamine
CID 80812289
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809510
6-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 34600416
(2S)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809509

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine (CID 40808769) is 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine is C[C@H](Nc1ccc(N2CCCCC2)cc1)c1nc(N)nc(N(C)C)n1.
What is the InChIKey of 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XWYSYXQCNBNTRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27N7/c1-13(16-21-17(19)23-18(22-16)24(2)3)20-14-7-9-15(10-8-14)25-11-5-4-6-12-25/h7-10,13,20H,4-6,11-12H2,1-3H3,(H2,19,21,22,23)/t13-/m0/s1.
What are the key properties of 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine?
2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 341.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-6-[(1S)-1-(4-piperidin-1-ylanilino)ethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 40808769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).