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

C20H19N5O5 — CID 2973185

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-12-18(25(26)27)19(22-13-3-6-15(28-2)7-4-13)24-20(21-12)23-14-5-8-16-17(11-14)30-10-9-29-16/h3-8,11H,9-10H2,1-2H3,(H2,21,22,23,24)
InChIKeySUKOTIIPLAFMJO-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.96
Rot. Bonds6

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

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 2973185) has the molecular formula C20H19N5O5 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID2973185
Molecular FormulaC20H19N5O5
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)nc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H19N5O5/c1-12-18(25(26)27)19(22-13-3-6-15(28-2)7-4-13)24-20(21-12)23-14-5-8-16-17(11-14)30-10-9-29-16/h3-8,11H,9-10H2,1-2H3,(H2,21,22,23,24)
InChIKeySUKOTIIPLAFMJO-UHFFFAOYSA-N
XLogP3.96
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.96
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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Launch Full Analysis

Related Compounds

4-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 4312871
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
2-[[4-(4-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenol
CID 3284100
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494621
4-N-(4-methoxyphenyl)-6-methyl-5-nitro-2-N-[(3-nitrophenyl)methylideneamino]pyrimidine-2,4-diamine
CID 3096826
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530519
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-[[2-(4-carbamoylanilino)-6-methyl-5-nitropyrimidin-4-yl]amino]benzamide
CID 2859302
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967365
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
2-N-[[4-(diethylamino)phenyl]methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857886
N-[4-[[4-(2-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
CID 3977213

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine (CID 2973185) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc4c(c3)OCCO4)nc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is SUKOTIIPLAFMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5/c1-12-18(25(26)27)19(22-13-3-6-15(28-2)7-4-13)24-20(21-12)23-14-5-8-16-17(11-14)30-10-9-29-16/h3-8,11H,9-10H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 409.40 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 2973185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).