tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate

C25H38N6O2 — CID 157141970

IUPACtert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate
SMILESCN(C)c1ncc(CN(C)C2CCCc3cccnc32)c(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H38N6O2/c1-25(2,3)33-24(32)27-15-9-12-20-19(16-28-23(29-20)30(4)5)17-31(6)21-13-7-10-18-11-8-14-26-22(18)21/h8,11,14,16,21H,7,9-10,12-13,15,17H2,1-6H3,(H,27,32)
InChIKeyPGFCGQGIZHQARQ-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.90
Rot. Bonds8

About tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate

tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate (PubChem CID 157141970) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate
PubChem CID157141970
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Nametert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate
SMILESCN(C)c1ncc(CN(C)C2CCCc3cccnc32)c(CCCNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C25H38N6O2/c1-25(2,3)33-24(32)27-15-9-12-20-19(16-28-23(29-20)30(4)5)17-31(6)21-13-7-10-18-11-8-14-26-22(18)21/h8,11,14,16,21H,7,9-10,12-13,15,17H2,1-6H3,(H,27,32)
InChIKeyPGFCGQGIZHQARQ-UHFFFAOYSA-N
XLogP3.90
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[benzyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]carbamate
CID 141069479
tert-butyl N-[2-(5,6,7,8-tetrahydroquinolin-8-ylamino)ethyl]carbamate
CID 86621567
benzyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]piperazine-1-carboxylate
CID 59176433
tert-butyl N-[(E)-4-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)but-2-enyl]carbamate
CID 107252998
2,2,2-trifluoro-N-[3-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzimidazol-1-yl]propyl]acetamide
CID 45484535
tert-butyl (2S)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]-4-(2-phenylethyl)piperazine-1-carboxylate
CID 170233875
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(5,6,7,8-tetrahydroquinolin-8-ylamino)pentanoate
CID 69157433
3-[[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 135313956
tert-butyl N-[2-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-ylamino)ethyl]-N-methylcarbamate
CID 107245083
tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]piperazine-1-carboxylic acid
CID 175854802
N-methyl-N-prop-2-ynyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 59176406

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate (CID 157141970) is tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate is CN(C)c1ncc(CN(C)C2CCCc3cccnc32)c(CCCNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate?
The InChIKey is PGFCGQGIZHQARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-25(2,3)33-24(32)27-15-9-12-20-19(16-28-23(29-20)30(4)5)17-31(6)21-13-7-10-18-11-8-14-26-22(18)21/h8,11,14,16,21H,7,9-10,12-13,15,17H2,1-6H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate?
tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate has a molecular weight of 454.62 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(dimethylamino)-5-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-4-yl]propyl]carbamate is sourced from PubChem (CID 157141970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).