3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C19H29N7 — CID 112945729

IUPAC3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C19H29N7/c1-25(2)12-6-11-20-19-23-18(15-21-24-19)22-16-7-9-17(10-8-16)26-13-4-3-5-14-26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,20,22,23,24)
InChIKeyBTABORUZGKWMNW-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.97
Rot. Bonds8

About 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112945729) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112945729
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCCNc1nncc(Nc2ccc(N3CCCCC3)cc2)n1
InChIInChI=1S/C19H29N7/c1-25(2)12-6-11-20-19-23-18(15-21-24-19)22-16-7-9-17(10-8-16)26-13-4-3-5-14-26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,20,22,23,24)
InChIKeyBTABORUZGKWMNW-UHFFFAOYSA-N
XLogP2.97
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-(dimethylamino)propyl]-4-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112887862
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
3-N-[2-(cyclohexen-1-yl)ethyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943252
3-N-[(3-methylphenyl)methyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112948496
3-N-[(2-chlorophenyl)methyl]-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950432
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
5-N-(4-bromo-3-methylphenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945741
5-N-(3-phenylpropyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112958510
5-N-(2,6-difluorophenyl)-3-N-[3-(dimethylamino)propyl]-1,2,4-triazine-3,5-diamine
CID 112945768
2-N-[3-(dimethylamino)propyl]-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112887864
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
2-[3-(dimethylamino)propylamino]-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109253609

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112945729) is 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is CN(C)CCCNc1nncc(Nc2ccc(N3CCCCC3)cc2)n1.
What is the InChIKey of 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is BTABORUZGKWMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-25(2)12-6-11-20-19-23-18(15-21-24-19)22-16-7-9-17(10-8-16)26-13-4-3-5-14-26/h7-10,15H,3-6,11-14H2,1-2H3,(H2,20,22,23,24).
What are the key properties of 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 355.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).