2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

C18H21N7O — CID 110117207

IUPAC2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1ccnc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C18H21N7O/c1-24(2)11-13-7-8-19-17(20-13)16-4-3-9-25(16)18(26)12-5-6-14-15(10-12)22-23-21-14/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,21,22,23)
InChIKeyRHYQDXDWQRTCSM-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.79
Rot. Bonds4

About 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 110117207) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
PubChem CID110117207
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone
SMILESCN(C)Cc1ccnc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)n1
InChIInChI=1S/C18H21N7O/c1-24(2)11-13-7-8-19-17(20-13)16-4-3-9-25(16)18(26)12-5-6-14-15(10-12)22-23-21-14/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,21,22,23)
InChIKeyRHYQDXDWQRTCSM-UHFFFAOYSA-N
XLogP1.79
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124998852
2H-benzotriazol-5-yl-[(2S)-2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]methanone
CID 124994429
[(2R)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124993015
[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 110117162
[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 124979411
2H-benzotriazol-5-yl-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24658259
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 125013326
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
1-[(2S)-2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 124974232
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 110117207) is 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is CN(C)Cc1ccnc(C2CCCN2C(=O)c2ccc3n[nH]nc3c2)n1.
What is the InChIKey of 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
The InChIKey is RHYQDXDWQRTCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-24(2)11-13-7-8-19-17(20-13)16-4-3-9-25(16)18(26)12-5-6-14-15(10-12)22-23-21-14/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,21,22,23).
What are the key properties of 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[2-[4-[(dimethylamino)methyl]pyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110117207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).