1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

C27H24F3N5O2S — CID 175639665

IUPAC1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC(N)S)c2=O)c1
InChIInChI=1S/C27H24F3N5O2S/c1-15-6-19(11-32-10-15)35-26(36)20(7-16-8-21(28)24(30)22(29)9-16)25(34(27(35)37)14-23(31)38)33-12-17-4-2-3-5-18(17)13-33/h2-6,8-11,23,38H,7,12-14,31H2,1H3
InChIKeyKRLABEJAVHXKJN-UHFFFAOYSA-N
MW539.58 g/mol
LogP3.45
Rot. Bonds6

About 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione

1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 175639665) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID175639665
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC(N)S)c2=O)c1
InChIInChI=1S/C27H24F3N5O2S/c1-15-6-19(11-32-10-15)35-26(36)20(7-16-8-21(28)24(30)22(29)9-16)25(34(27(35)37)14-23(31)38)33-12-17-4-2-3-5-18(17)13-33/h2-6,8-11,23,38H,7,12-14,31H2,1H3
InChIKeyKRLABEJAVHXKJN-UHFFFAOYSA-N
XLogP3.45
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione (CID 175639665) is 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is Cc1cncc(-n2c(=O)c(Cc3cc(F)c(F)c(F)c3)c(N3Cc4ccccc4C3)n(CC(N)S)c2=O)c1.
What is the InChIKey of 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is KRLABEJAVHXKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-15-6-19(11-32-10-15)35-26(36)20(7-16-8-21(28)24(30)22(29)9-16)25(34(27(35)37)14-23(31)38)33-12-17-4-2-3-5-18(17)13-33/h2-6,8-11,23,38H,7,12-14,31H2,1H3.
What are the key properties of 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione?
1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 539.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-sulfanylethyl)-6-(1,3-dihydroisoindol-2-yl)-3-(5-methyl-3-pyridinyl)-5-[(3,4,5-trifluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 175639665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).