6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine

C9H16ClN5O — CID 163715175

IUPAC6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCON(C)c1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C9H16ClN5O/c1-5-16-15(4)9-13-7(10)12-8(14-9)11-6(2)3/h6H,5H2,1-4H3,(H,11,12,13,14)
InChIKeyKMSBLMIMKRZBNU-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.73
Rot. Bonds5

About 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine (PubChem CID 163715175) has the molecular formula C9H16ClN5O and a molecular weight of 245.71 g/mol. Its IUPAC name is 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
PubChem CID163715175
Molecular FormulaC9H16ClN5O
Molecular Weight245.71 g/mol
Exact Mass245.10
IUPAC Name6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine
SMILESCCON(C)c1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C9H16ClN5O/c1-5-16-15(4)9-13-7(10)12-8(14-9)11-6(2)3/h6H,5H2,1-4H3,(H,11,12,13,14)
InChIKeyKMSBLMIMKRZBNU-UHFFFAOYSA-N
XLogP1.73
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine (CID 163715175) is 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine is CCON(C)c1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is KMSBLMIMKRZBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN5O/c1-5-16-15(4)9-13-7(10)12-8(14-9)11-6(2)3/h6H,5H2,1-4H3,(H,11,12,13,14).
What are the key properties of 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 245.71 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-ethoxy-2-N-methyl-4-N-propan-2-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 163715175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).