4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one

C15H15N5O3 — CID 56727991

IUPAC4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one
SMILESCC(Nc1ncnc2c1NC(=O)CN2)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15N5O3/c1-8(9-2-3-10-11(4-9)23-7-22-10)19-15-13-14(17-6-18-15)16-5-12(21)20-13/h2-4,6,8H,5,7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyMVLBNCMAXWNTPV-UHFFFAOYSA-N
MW313.32 g/mol
LogP1.74
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one

4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 56727991) has the molecular formula C15H15N5O3 and a molecular weight of 313.32 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one
PubChem CID56727991
Molecular FormulaC15H15N5O3
Molecular Weight313.32 g/mol
Exact Mass313.12
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one
SMILESCC(Nc1ncnc2c1NC(=O)CN2)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15N5O3/c1-8(9-2-3-10-11(4-9)23-7-22-10)19-15-13-14(17-6-18-15)16-5-12(21)20-13/h2-4,6,8H,5,7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyMVLBNCMAXWNTPV-UHFFFAOYSA-N
XLogP1.74
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-8-methyl-7H-purin-6-amine
CID 71689208
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 26036412
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxypyrimidin-2-amine
CID 42934023
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 137264134

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one (CID 56727991) is 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one is CC(Nc1ncnc2c1NC(=O)CN2)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is MVLBNCMAXWNTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O3/c1-8(9-2-3-10-11(4-9)23-7-22-10)19-15-13-14(17-6-18-15)16-5-12(21)20-13/h2-4,6,8H,5,7H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one?
4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 313.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 56727991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).