6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C9H14ClN5 — CID 2053556

IUPAC6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C9H14ClN5/c1-4-5-11-8-13-7(10)14-9(15-8)12-6(2)3/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyDOMHVNRRWJVRIN-UHFFFAOYSA-N
MW227.70 g/mol
LogP1.94
Rot. Bonds5

About 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 2053556) has the molecular formula C9H14ClN5 and a molecular weight of 227.70 g/mol. Its IUPAC name is 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID2053556
Molecular FormulaC9H14ClN5
Molecular Weight227.70 g/mol
Exact Mass227.09
IUPAC Name6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C9H14ClN5/c1-4-5-11-8-13-7(10)14-9(15-8)12-6(2)3/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
InChIKeyDOMHVNRRWJVRIN-UHFFFAOYSA-N
XLogP1.94
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

Atrazine
CID 2256
Propazine
CID 4937
Deethylatrazine
CID 22563
1,3,5-Triazine-2,4-diamine, 6-chloro-N2-methyl-N4-(1-methylethyl)-
CID 18153
N-allyl-6-chloro-N'-cyclohexyl-1,3,5-triazine-2,4-diamine
CID 2056397
N,N'-Diallyl-6-chloro-1,3,5-triazine-2,4-diamine
CID 27306
Atrazine-d5
CID 12306645
N-Allyl-4,6-dichloro-1,3,5-triazin-2-amine
CID 35294
N-Allyl-N-cyano-N',N''-bis(isopropyl)-1,3,5-triazine-2,4,6-triamine
CID 621427
4,6-Dimethoxy-N-2-propen-1-yl-1,3,5-triazin-2-amine
CID 2056933
Cambridge id 5304492
CID 2056339
1,3,5-Triazine-2,4,6-triamine, N,N'-di-2-propenyl-
CID 35075

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 2053556) is 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is DOMHVNRRWJVRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5/c1-4-5-11-8-13-7(10)14-9(15-8)12-6(2)3/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15).
What are the key properties of 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 227.70 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-propan-2-yl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2053556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).