1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C20H17F3N4O2 — CID 42789177

IUPAC1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cc(F)c(F)cc2F)C2=C1CN(CCc1ccccn1)C2=O
InChIInChI=1S/C20H17F3N4O2/c1-26-16-10-27(7-5-11-4-2-3-6-24-11)19(28)17(16)18(25-20(26)29)12-8-14(22)15(23)9-13(12)21/h2-4,6,8-9,18H,5,7,10H2,1H3,(H,25,29)
InChIKeyNMRKINKWZUGXQL-UHFFFAOYSA-N
MW402.38 g/mol
LogP2.53
Rot. Bonds4

About 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42789177) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42789177
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2cc(F)c(F)cc2F)C2=C1CN(CCc1ccccn1)C2=O
InChIInChI=1S/C20H17F3N4O2/c1-26-16-10-27(7-5-11-4-2-3-6-24-11)19(28)17(16)18(25-20(26)29)12-8-14(22)15(23)9-13(12)21/h2-4,6,8-9,18H,5,7,10H2,1H3,(H,25,29)
InChIKeyNMRKINKWZUGXQL-UHFFFAOYSA-N
XLogP2.53
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4618748
4-(2-chlorophenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792911
1-methyl-6-propyl-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3946285
(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112342
(4R)-1-methyl-6-(2-pyrrolidin-1-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7249483
(4S)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112322
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5100688
2-[(4S)-4-(4-fluorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 93134564
(4R)-1-methyl-6-(pyridin-2-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202192
(4S)-4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202279
4-(2-fluorophenyl)-1-methyl-6-(pyridin-4-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045824
(4S)-1-methyl-6-propyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7373443

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42789177) is 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2cc(F)c(F)cc2F)C2=C1CN(CCc1ccccn1)C2=O.
What is the InChIKey of 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is NMRKINKWZUGXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-26-16-10-27(7-5-11-4-2-3-6-24-11)19(28)17(16)18(25-20(26)29)12-8-14(22)15(23)9-13(12)21/h2-4,6,8-9,18H,5,7,10H2,1H3,(H,25,29).
What are the key properties of 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 402.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-pyridin-2-ylethyl)-4-(2,4,5-trifluorophenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42789177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).