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

C16H21N5O2 — CID 134511991

IUPAC4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCCO3)nc1NCCCN
InChIInChI=1S/C16H21N5O2/c1-11-10-19-16(21-15(11)18-6-2-5-17)20-12-3-4-13-14(9-12)23-8-7-22-13/h3-4,9-10H,2,5-8,17H2,1H3,(H2,18,19,20,21)
InChIKeyZBAMQJPQSMPECJ-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.06
Rot. Bonds6

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

4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 134511991) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID134511991
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc3c(c2)OCCO3)nc1NCCCN
InChIInChI=1S/C16H21N5O2/c1-11-10-19-16(21-15(11)18-6-2-5-17)20-12-3-4-13-14(9-12)23-8-7-22-13/h3-4,9-10H,2,5-8,17H2,1H3,(H2,18,19,20,21)
InChIKeyZBAMQJPQSMPECJ-UHFFFAOYSA-N
XLogP2.06
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.06
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)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine (CID 134511991) is 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc3c(c2)OCCO3)nc1NCCCN.
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is ZBAMQJPQSMPECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-11-10-19-16(21-15(11)18-6-2-5-17)20-12-3-4-13-14(9-12)23-8-7-22-13/h3-4,9-10H,2,5-8,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 315.38 g/mol, XLogP of 2.06, 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)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 134511991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).