5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine

C25H32N8O5 — CID 71027066

IUPAC5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine
SMILESCOc1cc(N(CCN2C(C)=NCC2[N+](=O)[O-])Cc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C25H32N8O5/c1-14-16(6-7-18-22(14)24(26)30-25(27)29-18)13-31(8-9-32-15(2)28-12-21(32)33(34)35)17-10-19(36-3)23(38-5)20(11-17)37-4/h6-7,10-11,21H,8-9,12-13H2,1-5H3,(H4,26,27,29,30)
InChIKeyCPUUOCKYPQENEK-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.47
Rot. Bonds10

About 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine

5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine (PubChem CID 71027066) has the molecular formula C25H32N8O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine
PubChem CID71027066
Molecular FormulaC25H32N8O5
Molecular Weight524.58 g/mol
Exact Mass524.25
IUPAC Name5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine
SMILESCOc1cc(N(CCN2C(C)=NCC2[N+](=O)[O-])Cc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIInChI=1S/C25H32N8O5/c1-14-16(6-7-18-22(14)24(26)30-25(27)29-18)13-31(8-9-32-15(2)28-12-21(32)33(34)35)17-10-19(36-3)23(38-5)20(11-17)37-4/h6-7,10-11,21H,8-9,12-13H2,1-5H3,(H4,26,27,29,30)
InChIKeyCPUUOCKYPQENEK-UHFFFAOYSA-N
XLogP2.47
TPSA167.49 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine (CID 71027066) is 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine is COc1cc(N(CCN2C(C)=NCC2[N+](=O)[O-])Cc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine?
The InChIKey is CPUUOCKYPQENEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O5/c1-14-16(6-7-18-22(14)24(26)30-25(27)29-18)13-31(8-9-32-15(2)28-12-21(32)33(34)35)17-10-19(36-3)23(38-5)20(11-17)37-4/h6-7,10-11,21H,8-9,12-13H2,1-5H3,(H4,26,27,29,30).
What are the key properties of 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine?
5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine has a molecular weight of 524.58 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[[3,4,5-trimethoxy-N-[2-(2-methyl-5-nitro-4,5-dihydroimidazol-1-yl)ethyl]anilino]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 71027066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).