2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

C18H20N4O2 — CID 167799175

IUPAC2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(Cc1cnc(N3CCCC3)nc1)C2
InChIInChI=1S/C18H20N4O2/c23-17(24)15-5-3-4-14-11-21(12-16(14)15)10-13-8-19-18(20-9-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,10-12H2,(H,23,24)
InChIKeyOHYUMYRPLHXVNJ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.29
Rot. Bonds4

About 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 167799175) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID167799175
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1CN(Cc1cnc(N3CCCC3)nc1)C2
InChIInChI=1S/C18H20N4O2/c23-17(24)15-5-3-4-14-11-21(12-16(14)15)10-13-8-19-18(20-9-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,10-12H2,(H,23,24)
InChIKeyOHYUMYRPLHXVNJ-UHFFFAOYSA-N
XLogP2.29
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99930615
2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287821
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
(2-methoxyphenyl)-[4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
CID 56894068
2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287839
5-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carboxylic acid
CID 117213210
2-(azepan-1-yl)-N-benzyl-N-phenylpyrimidine-5-carboxamide
CID 109265025
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 156606213
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-(azepan-1-yl)-N-ethyl-N-phenylpyrimidine-5-carboxamide
CID 109264971

Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (CID 167799175) is 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is O=C(O)c1cccc2c1CN(Cc1cnc(N3CCCC3)nc1)C2.
What is the InChIKey of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is OHYUMYRPLHXVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-17(24)15-5-3-4-14-11-21(12-16(14)15)10-13-8-19-18(20-9-13)22-6-1-2-7-22/h3-5,8-9H,1-2,6-7,10-12H2,(H,23,24).
What are the key properties of 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 167799175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).