2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine

C11H19ClN4O — CID 114043935

IUPAC2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
SMILESCCCOCCCNc1nc(Cl)nc(C)c1N
InChIInChI=1S/C11H19ClN4O/c1-3-6-17-7-4-5-14-10-9(13)8(2)15-11(12)16-10/h3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyYNAWRBCHFDVWRG-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.25
Rot. Bonds7

About 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine

2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine (PubChem CID 114043935) has the molecular formula C11H19ClN4O and a molecular weight of 258.75 g/mol. Its IUPAC name is 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
PubChem CID114043935
Molecular FormulaC11H19ClN4O
Molecular Weight258.75 g/mol
Exact Mass258.12
IUPAC Name2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine
SMILESCCCOCCCNc1nc(Cl)nc(C)c1N
InChIInChI=1S/C11H19ClN4O/c1-3-6-17-7-4-5-14-10-9(13)8(2)15-11(12)16-10/h3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyYNAWRBCHFDVWRG-UHFFFAOYSA-N
XLogP2.25
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine (CID 114043935) is 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine is CCCOCCCNc1nc(Cl)nc(C)c1N.
What is the InChIKey of 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine?
The InChIKey is YNAWRBCHFDVWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O/c1-3-6-17-7-4-5-14-10-9(13)8(2)15-11(12)16-10/h3-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine?
2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine has a molecular weight of 258.75 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-4-N-(3-propoxypropyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 114043935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).