N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine

C18H23N5O — CID 20924698

IUPACN'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESCCN(CCCNc1ncnc2onc(C)c12)Cc1ccccc1
InChIInChI=1S/C18H23N5O/c1-3-23(12-15-8-5-4-6-9-15)11-7-10-19-17-16-14(2)22-24-18(16)21-13-20-17/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20,21)
InChIKeyPSTPRVLRMYJQFG-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.25
Rot. Bonds8

About N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine

N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine (PubChem CID 20924698) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine
PubChem CID20924698
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC NameN'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine
SMILESCCN(CCCNc1ncnc2onc(C)c12)Cc1ccccc1
InChIInChI=1S/C18H23N5O/c1-3-23(12-15-8-5-4-6-9-15)11-7-10-19-17-16-14(2)22-24-18(16)21-13-20-17/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20,21)
InChIKeyPSTPRVLRMYJQFG-UHFFFAOYSA-N
XLogP3.25
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.25
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 N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine (CID 20924698) is N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine is CCN(CCCNc1ncnc2onc(C)c12)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine?
The InChIKey is PSTPRVLRMYJQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-23(12-15-8-5-4-6-9-15)11-7-10-19-17-16-14(2)22-24-18(16)21-13-20-17/h4-6,8-9,13H,3,7,10-12H2,1-2H3,(H,19,20,21).
What are the key properties of N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine?
N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine has a molecular weight of 325.42 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-ethyl-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 20924698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).