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

C28H30N6O2 — CID 20747286

IUPAC4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cnco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C28H30N6O2/c1-19-26(20(2)33-17-32-19)28(35)31-13-21-6-3-7-22(12-21)15-34(16-24-14-29-18-36-24)25-10-4-8-23-9-5-11-30-27(23)25/h3,5-7,9,11-12,14,17-18,25H,4,8,10,13,15-16H2,1-2H3,(H,31,35)
InChIKeyQRYLUZZIKKYNDO-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.49
Rot. Bonds8

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

4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 20747286) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID20747286
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cnco2)C2CCCc3cccnc32)c1
InChIInChI=1S/C28H30N6O2/c1-19-26(20(2)33-17-32-19)28(35)31-13-21-6-3-7-22(12-21)15-34(16-24-14-29-18-36-24)25-10-4-8-23-9-5-11-30-27(23)25/h3,5-7,9,11-12,14,17-18,25H,4,8,10,13,15-16H2,1-2H3,(H,31,35)
InChIKeyQRYLUZZIKKYNDO-UHFFFAOYSA-N
XLogP4.49
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 20747286) is 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(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-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is Cc1ncnc(C)c1C(=O)NCc1cccc(CN(Cc2cnco2)C2CCCc3cccnc32)c1.
What is the InChIKey of 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is QRYLUZZIKKYNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-19-26(20(2)33-17-32-19)28(35)31-13-21-6-3-7-22(12-21)15-34(16-24-14-29-18-36-24)25-10-4-8-23-9-5-11-30-27(23)25/h3,5-7,9,11-12,14,17-18,25H,4,8,10,13,15-16H2,1-2H3,(H,31,35).
What are the key properties of 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide?
4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[[3-[[1,3-oxazol-5-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 20747286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).