4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C15H18ClN5O2 — CID 134511926

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1Cl
InChIInChI=1S/C15H18ClN5O2/c16-11-9-19-15(21-14(11)18-5-1-4-17)20-10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,1,4-7,17H2,(H2,18,19,20,21)
InChIKeyOFYQAVFEGWZUOW-UHFFFAOYSA-N
MW335.80 g/mol
LogP2.41
Rot. Bonds6

About 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 134511926) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID134511926
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1Cl
InChIInChI=1S/C15H18ClN5O2/c16-11-9-19-15(21-14(11)18-5-1-4-17)20-10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,1,4-7,17H2,(H2,18,19,20,21)
InChIKeyOFYQAVFEGWZUOW-UHFFFAOYSA-N
XLogP2.41
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 134511926) is 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc3c(c2)OCCO3)ncc1Cl.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is OFYQAVFEGWZUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c16-11-9-19-15(21-14(11)18-5-1-4-17)20-10-2-3-12-13(8-10)23-7-6-22-12/h2-3,8-9H,1,4-7,17H2,(H2,18,19,20,21).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 335.80 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-chloro-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134511926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).