1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile

C19H16F3N5O4 — CID 24600962

IUPAC1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)c1=O
InChIInChI=1S/C19H16F3N5O4/c1-2-25-9-11(8-23)17(30)26(18(25)31)10-16(29)27-13-6-4-3-5-12(13)24-15(28)7-14(27)19(20,21)22/h3-6,9,14H,2,7,10H2,1H3,(H,24,28)
InChIKeyOWSGLZXVFTYTEO-UHFFFAOYSA-N
MW435.36 g/mol
LogP1.21
Rot. Bonds3

About 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile

1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile (PubChem CID 24600962) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile
PubChem CID24600962
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile
SMILESCCn1cc(C#N)c(=O)n(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)c1=O
InChIInChI=1S/C19H16F3N5O4/c1-2-25-9-11(8-23)17(30)26(18(25)31)10-16(29)27-13-6-4-3-5-12(13)24-15(28)7-14(27)19(20,21)22/h3-6,9,14H,2,7,10H2,1H3,(H,24,28)
InChIKeyOWSGLZXVFTYTEO-UHFFFAOYSA-N
XLogP1.21
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile?
The IUPAC name of 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile (CID 24600962) is 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile is CCn1cc(C#N)c(=O)n(CC(=O)N2c3ccccc3NC(=O)CC2C(F)(F)F)c1=O.
What is the InChIKey of 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile?
The InChIKey is OWSGLZXVFTYTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c1-2-25-9-11(8-23)17(30)26(18(25)31)10-16(29)27-13-6-4-3-5-12(13)24-15(28)7-14(27)19(20,21)22/h3-6,9,14H,2,7,10H2,1H3,(H,24,28).
What are the key properties of 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile?
1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile has a molecular weight of 435.36 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dioxo-3-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 24600962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).