N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide

C21H27N5O2 — CID 170059459

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide
SMILESCCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1
InChIInChI=1S/C21H27N5O2/c1-2-17-12-26-14-23-19(9-20(26)24-17)21(28)22-10-18(27)13-25-8-7-15-5-3-4-6-16(15)11-25/h3-6,9,14,17-18,27H,2,7-8,10-13H2,1H3,(H,22,28)/t17?,18-/m0/s1
InChIKeyOCHYUMLMVFGYQE-ZVAWYAOSSA-N
MW381.48 g/mol
LogP0.94
Rot. Bonds6

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide (PubChem CID 170059459) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide
PubChem CID170059459
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide
SMILESCCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1
InChIInChI=1S/C21H27N5O2/c1-2-17-12-26-14-23-19(9-20(26)24-17)21(28)22-10-18(27)13-25-8-7-15-5-3-4-6-16(15)11-25/h3-6,9,14,17-18,27H,2,7-8,10-13H2,1H3,(H,22,28)/t17?,18-/m0/s1
InChIKeyOCHYUMLMVFGYQE-ZVAWYAOSSA-N
XLogP0.94
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[(2-hydroxy-2-methylpropyl)amino]methyl]-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide
CID 118552570
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,4-diazacyclohepta-2,4,5,7-tetraene-2-carboxamide
CID 126546247
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426981
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
CID 166221642
6-cyclopropyl-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634545
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide (CID 170059459) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide is CCC1CN2C=NC(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)=CC2=N1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide?
The InChIKey is OCHYUMLMVFGYQE-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-2-17-12-26-14-23-19(9-20(26)24-17)21(28)22-10-18(27)13-25-8-7-15-5-3-4-6-16(15)11-25/h3-6,9,14,17-18,27H,2,7-8,10-13H2,1H3,(H,22,28)/t17?,18-/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidine-7-carboxamide is sourced from PubChem (CID 170059459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).