N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

C19H15N3O3 — CID 2458302

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)OC[C@H](CNc1ncnc3c1oc1ccccc13)O2
InChIInChI=1S/C19H15N3O3/c1-2-6-14-13(5-1)17-18(25-14)19(22-11-21-17)20-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H,20,21,22)/t12-/m0/s1
InChIKeyQQNKYHBJQBRIIP-LBPRGKRZSA-N
MW333.35 g/mol
LogP3.63
Rot. Bonds3

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 2458302) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID2458302
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc2c(c1)OC[C@H](CNc1ncnc3c1oc1ccccc13)O2
InChIInChI=1S/C19H15N3O3/c1-2-6-14-13(5-1)17-18(25-14)19(22-11-21-17)20-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H,20,21,22)/t12-/m0/s1
InChIKeyQQNKYHBJQBRIIP-LBPRGKRZSA-N
XLogP3.63
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2067836
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
N-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 8005233
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 97192688
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
CID 11460065
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2545874
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-propylpyrimidin-4-amine
CID 134706887
N-(cyclooctylideneamino)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023405
N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 55346983
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4789857
N-[(4-methylcyclohexylidene)amino]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 9023366

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 2458302) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is c1ccc2c(c1)OC[C@H](CNc1ncnc3c1oc1ccccc13)O2.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is QQNKYHBJQBRIIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-2-6-14-13(5-1)17-18(25-14)19(22-11-21-17)20-9-12-10-23-15-7-3-4-8-16(15)24-12/h1-8,11-12H,9-10H2,(H,20,21,22)/t12-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 333.35 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 2458302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).