4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid

C15H21N3O2 — CID 102974192

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1CCC2CCCCC2C1
InChIInChI=1S/C15H21N3O2/c19-15(20)13-7-16-10-17-14(13)9-18-6-5-11-3-1-2-4-12(11)8-18/h7,10-12H,1-6,8-9H2,(H,19,20)
InChIKeyUWULNLLXJYRZCQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.19
Rot. Bonds3

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 102974192) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID102974192
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CN1CCC2CCCCC2C1
InChIInChI=1S/C15H21N3O2/c19-15(20)13-7-16-10-17-14(13)9-18-6-5-11-3-1-2-4-12(11)8-18/h7,10-12H,1-6,8-9H2,(H,19,20)
InChIKeyUWULNLLXJYRZCQ-UHFFFAOYSA-N
XLogP2.19
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974371
4-[(4-methylazepan-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974386
4-[(4-tert-butylpiperidin-1-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974335
4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidine-5-carboxylic acid
CID 102974503
4-(1,4-diazepan-1-ylmethyl)pyrimidine-5-carboxylic acid
CID 102974209
4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]pyrimidine-5-carboxylic acid
CID 102974511
4-(cyclohexylsulfonylmethyl)pyrimidine-5-carboxylic acid
CID 102974092
4-(cyclopropylmethoxymethyl)pyrimidine-5-carboxylic acid
CID 102973559
4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973880
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 83181663
4-[(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]pyrimidine-5-carboxylic acid
CID 102973961
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
CID 114214472

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid (CID 102974192) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CN1CCC2CCCCC2C1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is UWULNLLXJYRZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c19-15(20)13-7-16-10-17-14(13)9-18-6-5-11-3-1-2-4-12(11)8-18/h7,10-12H,1-6,8-9H2,(H,19,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 102974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).