N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C13H13N5O — CID 116650493

IUPACN-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1noc2ncnc(NCc3ccc(N)cc3)c12
InChIInChI=1S/C13H13N5O/c1-8-11-12(16-7-17-13(11)19-18-8)15-6-9-2-4-10(14)5-3-9/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyPSCUZXLDOYKSSO-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.12
Rot. Bonds3

About N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 116650493) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID116650493
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC NameN-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1noc2ncnc(NCc3ccc(N)cc3)c12
InChIInChI=1S/C13H13N5O/c1-8-11-12(16-7-17-13(11)19-18-8)15-6-9-2-4-10(14)5-3-9/h2-5,7H,6,14H2,1H3,(H,15,16,17)
InChIKeyPSCUZXLDOYKSSO-UHFFFAOYSA-N
XLogP2.12
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(ethylamino)-4-pyridinyl]methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 138019042
3-methyl-N-[(5-methylpyrazin-2-yl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 72882715
4-chloro-3-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)benzene-1,3-diamine
CID 63276877
2-ethyl-1-N-(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)butane-1,2-diamine
CID 115306338
4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]but-2-yn-1-ol
CID 100758402
3-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 72925691
N-[(4-ethylphenyl)methyl]-3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 20922581
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 72890067
3-(3,5-difluorophenyl)-N-[(4-fluorophenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359472
N-[(4-aminophenyl)methyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 114045737
3-methyl-N-(piperidin-4-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 55172610
3-methoxy-4-[(3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]butanoic acid
CID 103153700

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 116650493) is N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is Cc1noc2ncnc(NCc3ccc(N)cc3)c12.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is PSCUZXLDOYKSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-8-11-12(16-7-17-13(11)19-18-8)15-6-9-2-4-10(14)5-3-9/h2-5,7H,6,14H2,1H3,(H,15,16,17).
What are the key properties of N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 255.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 116650493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).