4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

C20H19N5O5 — CID 23494621

IUPAC4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-28-15-5-2-13(3-6-15)11-21-19-18(25(26)27)20(23-12-22-19)24-14-4-7-16-17(10-14)30-9-8-29-16/h2-7,10,12H,8-9,11H2,1H3,(H2,21,22,23,24)
InChIKeyJRFSLVYIVWITHD-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.52
Rot. Bonds7

About 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23494621) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23494621
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCOc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-28-15-5-2-13(3-6-15)11-21-19-18(25(26)27)20(23-12-22-19)24-14-4-7-16-17(10-14)30-9-8-29-16/h2-7,10,12H,8-9,11H2,1H3,(H2,21,22,23,24)
InChIKeyJRFSLVYIVWITHD-UHFFFAOYSA-N
XLogP3.52
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142541
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528626
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487930
4-N-(2,4-dimethylphenyl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494596
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
4-N-(2,5-dimethoxyphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494816
6-N-[(4-chlorophenyl)methyl]-4-N-(2,5-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494819
4-N-(3,4-difluorophenyl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 22530604

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23494621) is 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is COc1ccc(CNc2ncnc(Nc3ccc4c(c3)OCCO4)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is JRFSLVYIVWITHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-28-15-5-2-13(3-6-15)11-21-19-18(25(26)27)20(23-12-22-19)24-14-4-7-16-17(10-14)30-9-8-29-16/h2-7,10,12H,8-9,11H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 409.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23494621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).