4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine

C12H16ClN5O — CID 82459688

IUPAC4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine
SMILESCOCCCNc1nc(Cl)c2nc(C)c(C)nc2n1
InChIInChI=1S/C12H16ClN5O/c1-7-8(2)16-11-9(15-7)10(13)17-12(18-11)14-5-4-6-19-3/h4-6H2,1-3H3,(H,14,16,17,18)
InChIKeyRJUCSDHSMDGRKI-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.14
Rot. Bonds5

About 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine

4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine (PubChem CID 82459688) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine
PubChem CID82459688
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine
SMILESCOCCCNc1nc(Cl)c2nc(C)c(C)nc2n1
InChIInChI=1S/C12H16ClN5O/c1-7-8(2)16-11-9(15-7)10(13)17-12(18-11)14-5-4-6-19-3/h4-6H2,1-3H3,(H,14,16,17,18)
InChIKeyRJUCSDHSMDGRKI-UHFFFAOYSA-N
XLogP2.14
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine?
The IUPAC name of 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine (CID 82459688) is 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine.
What is the SMILES notation for 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine?
The canonical SMILES for 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine is COCCCNc1nc(Cl)c2nc(C)c(C)nc2n1.
What is the InChIKey of 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine?
The InChIKey is RJUCSDHSMDGRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-7-8(2)16-11-9(15-7)10(13)17-12(18-11)14-5-4-6-19-3/h4-6H2,1-3H3,(H,14,16,17,18).
What are the key properties of 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine?
4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine has a molecular weight of 281.75 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxypropyl)-6,7-dimethylpteridin-2-amine is sourced from PubChem (CID 82459688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).