2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol

C24H33N9O4 — CID 155624448

IUPAC2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(C)nc2C(C)(C)O)n1
InChIInChI=1S/C24H33N9O4/c1-15-8-9-16(21(27-15)24(2,3)34)28-22-25-14-26-23(30-22)29-17-12-19(33(35)36)18(13-20(17)37-7)32(6)11-10-31(4)5/h8-9,12-14,34H,10-11H2,1-7H3,(H2,25,26,28,29,30)
InChIKeyDHFIHNSVOQPUGK-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.20
Rot. Bonds11

About 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol

2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol (PubChem CID 155624448) has the molecular formula C24H33N9O4 and a molecular weight of 511.59 g/mol. Its IUPAC name is 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol
PubChem CID155624448
Molecular FormulaC24H33N9O4
Molecular Weight511.59 g/mol
Exact Mass511.27
IUPAC Name2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(C)nc2C(C)(C)O)n1
InChIInChI=1S/C24H33N9O4/c1-15-8-9-16(21(27-15)24(2,3)34)28-22-25-14-26-23(30-22)29-17-12-19(33(35)36)18(13-20(17)37-7)32(6)11-10-31(4)5/h8-9,12-14,34H,10-11H2,1-7H3,(H2,25,26,28,29,30)
InChIKeyDHFIHNSVOQPUGK-UHFFFAOYSA-N
XLogP3.20
TPSA154.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol (CID 155624448) is 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol is COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccc(C)nc2C(C)(C)O)n1.
What is the InChIKey of 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol?
The InChIKey is DHFIHNSVOQPUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O4/c1-15-8-9-16(21(27-15)24(2,3)34)28-22-25-14-26-23(30-22)29-17-12-19(33(35)36)18(13-20(17)37-7)32(6)11-10-31(4)5/h8-9,12-14,34H,10-11H2,1-7H3,(H2,25,26,28,29,30).
What are the key properties of 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol?
2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol has a molecular weight of 511.59 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-6-methyl-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155624448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).