N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine

C20H24N4O2 — CID 126585783

IUPACN-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(C)nc2ccn(Cc3cccc4c3OCCO4)c12
InChIInChI=1S/C20H24N4O2/c1-3-4-9-21-20-18-16(22-14(2)23-20)8-10-24(18)13-15-6-5-7-17-19(15)26-12-11-25-17/h5-8,10H,3-4,9,11-13H2,1-2H3,(H,21,22,23)
InChIKeyAVTSDTVDKOKYDR-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.77
Rot. Bonds6

About N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 126585783) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID126585783
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCCCNc1nc(C)nc2ccn(Cc3cccc4c3OCCO4)c12
InChIInChI=1S/C20H24N4O2/c1-3-4-9-21-20-18-16(22-14(2)23-20)8-10-24(18)13-15-6-5-7-17-19(15)26-12-11-25-17/h5-8,10H,3-4,9,11-13H2,1-2H3,(H,21,22,23)
InChIKeyAVTSDTVDKOKYDR-UHFFFAOYSA-N
XLogP3.77
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-butyl-2-methyl-5-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 126585768
3-[(5-benzyl-2-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]propan-1-ol
CID 126585719
N-butyl-2-methyl-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585683
2-[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N-methylacetamide;2-[2-amino-4-(2-methoxyethylamino)pyrrolo[3,2-d]pyrimidin-5-yl]-N,N-dimethylacetamide;4-N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-N-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(4-methoxy-2-pyridinyl)methyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 163932891
5-benzyl-N-(2-methoxyethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine
CID 126585687
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methanol
CID 126627800
5-[(2-methoxy-5-methylphenyl)methyl]-4-N-pentylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 123513951
5-benzyl-4-N-butyl-6-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;methane
CID 159015249
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133472801
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
5-[(1R)-1-[4-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 95336493

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 126585783) is N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine is CCCCNc1nc(C)nc2ccn(Cc3cccc4c3OCCO4)c12.
What is the InChIKey of N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is AVTSDTVDKOKYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-4-9-21-20-18-16(22-14(2)23-20)8-10-24(18)13-15-6-5-7-17-19(15)26-12-11-25-17/h5-8,10H,3-4,9,11-13H2,1-2H3,(H,21,22,23).
What are the key properties of N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 352.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 126585783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).