4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

C30H35N7O2 — CID 20747275

IUPAC4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCNCc2ncco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H35N7O2/c1-21-28(22(2)36-20-35-21)30(38)34-17-23-6-3-7-24(16-23)19-37(14-12-31-18-27-32-13-15-39-27)26-10-4-8-25-9-5-11-33-29(25)26/h3,5-7,9,11,13,15-16,20,26,31H,4,8,10,12,14,17-19H2,1-2H3,(H,34,38)
InChIKeyAFLYMASNODUPFE-UHFFFAOYSA-N
MW525.66 g/mol
LogP4.08
Rot. Bonds11

About 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide

4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747275) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747275
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(CCNCc2ncco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C30H35N7O2/c1-21-28(22(2)36-20-35-21)30(38)34-17-23-6-3-7-24(16-23)19-37(14-12-31-18-27-32-13-15-39-27)26-10-4-8-25-9-5-11-33-29(25)26/h3,5-7,9,11,13,15-16,20,26,31H,4,8,10,12,14,17-19H2,1-2H3,(H,34,38)
InChIKeyAFLYMASNODUPFE-UHFFFAOYSA-N
XLogP4.08
TPSA109.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747275) is 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(CCNCc2ncco2)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is AFLYMASNODUPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-21-28(22(2)36-20-35-21)30(38)34-17-23-6-3-7-24(16-23)19-37(14-12-31-18-27-32-13-15-39-27)26-10-4-8-25-9-5-11-33-29(25)26/h3,5-7,9,11,13,15-16,20,26,31H,4,8,10,12,14,17-19H2,1-2H3,(H,34,38).
What are the key properties of 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[[3-[[2-(1,3-oxazol-2-ylmethylamino)ethyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).