6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C16H17ClN4O2 — CID 99836042

IUPAC6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCc1cc(NC(=O)N2CCc3cc(Cl)ccc3C2)ncn1
InChIInChI=1S/C16H17ClN4O2/c1-23-9-14-7-15(19-10-18-14)20-16(22)21-5-4-11-6-13(17)3-2-12(11)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20,22)
InChIKeyVMVBPQMLWUBPAC-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.87
Rot. Bonds3

About 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 99836042) has the molecular formula C16H17ClN4O2 and a molecular weight of 332.79 g/mol. Its IUPAC name is 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID99836042
Molecular FormulaC16H17ClN4O2
Molecular Weight332.79 g/mol
Exact Mass332.10
IUPAC Name6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOCc1cc(NC(=O)N2CCc3cc(Cl)ccc3C2)ncn1
InChIInChI=1S/C16H17ClN4O2/c1-23-9-14-7-15(19-10-18-14)20-16(22)21-5-4-11-6-13(17)3-2-12(11)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20,22)
InChIKeyVMVBPQMLWUBPAC-UHFFFAOYSA-N
XLogP2.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

(1R)-1-ethyl-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 99577079
N-(6-methoxypyrimidin-4-yl)-1,3,4,5-tetrahydro-2-benzazepine-2-carboxamide
CID 84601052
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
6-chloro-N-[1-(thiadiazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128738323
7-(methoxymethyl)-3,4-dihydro-1H-2,6-naphthyridine-2-carboxylic acid
CID 146273702
2-chloro-1-[6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 166430894
[6-(5-chloro-2-methylanilino)pyrimidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109350792
6-chloro-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 126791579
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
N-(5-chloro-2-methoxyphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140338
2-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-ethylpyrimidin-5-yl)-2-oxoacetamide
CID 97248088

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 99836042) is 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COCc1cc(NC(=O)N2CCc3cc(Cl)ccc3C2)ncn1.
What is the InChIKey of 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is VMVBPQMLWUBPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O2/c1-23-9-14-7-15(19-10-18-14)20-16(22)21-5-4-11-6-13(17)3-2-12(11)8-21/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,18,19,20,22).
What are the key properties of 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 332.79 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-(methoxymethyl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 99836042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).