N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

C15H14N4O3 — CID 53054180

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2c(C)noc2n1
InChIInChI=1S/C15H14N4O3/c1-8-13-14(17-9(2)18-15(13)22-19-8)16-6-10-3-4-11-12(5-10)21-7-20-11/h3-5H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyPYVCTQARACZLKB-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.58
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (PubChem CID 53054180) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
PubChem CID53054180
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
SMILESCc1nc(NCc2ccc3c(c2)OCO3)c2c(C)noc2n1
InChIInChI=1S/C15H14N4O3/c1-8-13-14(17-9(2)18-15(13)22-19-8)16-6-10-3-4-11-12(5-10)21-7-20-11/h3-5H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyPYVCTQARACZLKB-UHFFFAOYSA-N
XLogP2.58
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(1,3-benzodioxol-5-ylmethyl)-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80806415
N-(1,3-benzodioxol-5-ylmethyl)-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 140996797
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56908166
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-3,5,6-trichloropyridin-2-amine
CID 102751013
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N,2-N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 91960750
6-N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112873049
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-2-methylpyrimidine-4,6-diamine
CID 112868249
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-(1,2-oxazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18686849
ethyl 3-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethylquinoxaline-2-carboxylate
CID 39886329

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine (CID 53054180) is N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is Cc1nc(NCc2ccc3c(c2)OCO3)c2c(C)noc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is PYVCTQARACZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-8-13-14(17-9(2)18-15(13)22-19-8)16-6-10-3-4-11-12(5-10)21-7-20-11/h3-5H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 298.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 53054180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).