(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione

C20H22FN5O4 — CID 98220214

IUPAC(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)N2
InChIInChI=1S/C20H22FN5O4/c1-23-17-16(19(29)24(2)20(23)30)12(18(28)22-17)11-15(27)26-9-7-25(8-10-26)14-6-4-3-5-13(14)21/h3-6,12H,7-11H2,1-2H3,(H,22,28)/t12-/m0/s1
InChIKeyDPNBNTIDAIHSGD-LBPRGKRZSA-N
MW415.43 g/mol
LogP-0.00
Rot. Bonds3

About (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione

(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione (PubChem CID 98220214) has the molecular formula C20H22FN5O4 and a molecular weight of 415.43 g/mol. Its IUPAC name is (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione
PubChem CID98220214
Molecular FormulaC20H22FN5O4
Molecular Weight415.43 g/mol
Exact Mass415.17
IUPAC Name(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)N2
InChIInChI=1S/C20H22FN5O4/c1-23-17-16(19(29)24(2)20(23)30)12(18(28)22-17)11-15(27)26-9-7-25(8-10-26)14-6-4-3-5-13(14)21/h3-6,12H,7-11H2,1-2H3,(H,22,28)/t12-/m0/s1
InChIKeyDPNBNTIDAIHSGD-LBPRGKRZSA-N
XLogP-0.00
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione with MolForge

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Related Compounds

4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolidine-3,5-dione
CID 110703277
2-[(5R)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 98139412
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3,6,7-tetramethylpyrrolo[2,3-d]pyrimidine-2,4-dione
CID 46385168
N-cyclopropyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158364
2-[(5S)-1,3-dimethyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]acetate
CID 6926045
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 75531953
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
N-cycloheptyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113166319
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42537473
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997
6-[(3R)-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 95086059

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The IUPAC name of (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione (CID 98220214) is (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione.
What is the SMILES notation for (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The canonical SMILES for (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione is Cn1c2c(c(=O)n(C)c1=O)[C@H](CC(=O)N1CCN(c3ccccc3F)CC1)C(=O)N2.
What is the InChIKey of (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The InChIKey is DPNBNTIDAIHSGD-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22FN5O4/c1-23-17-16(19(29)24(2)20(23)30)12(18(28)22-17)11-15(27)26-9-7-25(8-10-26)14-6-4-3-5-13(14)21/h3-6,12H,7-11H2,1-2H3,(H,22,28)/t12-/m0/s1.
What are the key properties of (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione?
(5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione has a molecular weight of 415.43 g/mol, XLogP of -0.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-dimethyl-5,7-dihydropyrrolo[2,3-d]pyrimidine-2,4,6-trione is sourced from PubChem (CID 98220214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).