[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C24H21ClF3N3O3 — CID 21018424

IUPAC[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)OC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C24H21ClF3N3O3/c1-12-20(30-21-16-7-5-4-6-14(16)10-19(21)34-13(2)32)23(33)31(3)22(29-12)17-9-8-15(11-18(17)25)24(26,27)28/h4-9,11,19,21,30H,10H2,1-3H3
InChIKeyKSDPVFCXXPNTAR-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.07
Rot. Bonds4

About [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 21018424) has the molecular formula C24H21ClF3N3O3 and a molecular weight of 491.90 g/mol. Its IUPAC name is [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID21018424
Molecular FormulaC24H21ClF3N3O3
Molecular Weight491.90 g/mol
Exact Mass491.12
IUPAC Name[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCC(=O)OC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O
InChIInChI=1S/C24H21ClF3N3O3/c1-12-20(30-21-16-7-5-4-6-14(16)10-19(21)34-13(2)32)23(33)31(3)22(29-12)17-9-8-15(11-18(17)25)24(26,27)28/h4-9,11,19,21,30H,10H2,1-3H3
InChIKeyKSDPVFCXXPNTAR-UHFFFAOYSA-N
XLogP5.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 21018424) is [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CC(=O)OC1Cc2ccccc2C1Nc1c(C)nc(-c2ccc(C(F)(F)F)cc2Cl)n(C)c1=O.
What is the InChIKey of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is KSDPVFCXXPNTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3/c1-12-20(30-21-16-7-5-4-6-14(16)10-19(21)34-13(2)32)23(33)31(3)22(29-12)17-9-8-15(11-18(17)25)24(26,27)28/h4-9,11,19,21,30H,10H2,1-3H3.
What are the key properties of [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 491.90 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[2-chloro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 21018424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).