4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C13H18ClN7 — CID 62869150

IUPAC4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(NCCCn2ccnc2)nc(N2CCCC2)n1
InChIInChI=1S/C13H18ClN7/c14-11-17-12(16-4-3-6-20-9-5-15-10-20)19-13(18-11)21-7-1-2-8-21/h5,9-10H,1-4,6-8H2,(H,16,17,18,19)
InChIKeyDKEJORFVZJULSA-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.82
Rot. Bonds6

About 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 62869150) has the molecular formula C13H18ClN7 and a molecular weight of 307.79 g/mol. Its IUPAC name is 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID62869150
Molecular FormulaC13H18ClN7
Molecular Weight307.79 g/mol
Exact Mass307.13
IUPAC Name4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESClc1nc(NCCCn2ccnc2)nc(N2CCCC2)n1
InChIInChI=1S/C13H18ClN7/c14-11-17-12(16-4-3-6-20-9-5-15-10-20)19-13(18-11)21-7-1-2-8-21/h5,9-10H,1-4,6-8H2,(H,16,17,18,19)
InChIKeyDKEJORFVZJULSA-UHFFFAOYSA-N
XLogP1.82
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-N-(4-imidazol-1-ylbutyl)-1,3,5-triazin-2-amine
CID 55124703
4-chloro-6-imidazol-1-yl-N-(2-piperidin-1-ylethyl)-1,3,5-triazin-2-amine
CID 62864635
5-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]pentan-1-ol
CID 107318317
4-chloro-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydroquinazolin-2-amine
CID 82461164
4-chloro-N-[3-(1H-imidazol-2-yl)propyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106196401
N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870216
2-N-(2-imidazol-1-ylethyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 80780690
N-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870217
2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine
CID 82459615
N'-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)methanediamine;methane
CID 158442311
2-(azepan-1-yl)-N-(3-imidazol-1-ylpropyl)-6-methylpyrimidine-4-carboxamide
CID 71689441
N-(2-butoxyethyl)-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62863300

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 62869150) is 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is Clc1nc(NCCCn2ccnc2)nc(N2CCCC2)n1.
What is the InChIKey of 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is DKEJORFVZJULSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN7/c14-11-17-12(16-4-3-6-20-9-5-15-10-20)19-13(18-11)21-7-1-2-8-21/h5,9-10H,1-4,6-8H2,(H,16,17,18,19).
What are the key properties of 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 307.79 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-imidazol-1-ylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 62869150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).