4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C17H17ClN4O3 — CID 133435992

IUPAC4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2CCCOc3c(Cl)cccc32)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-21-15(11(9-19)16(23)22(2)17(21)24)20-13-7-4-8-25-14-10(13)5-3-6-12(14)18/h3,5-6,13,20H,4,7-8H2,1-2H3
InChIKeyZENAUHYVLSAFHL-UHFFFAOYSA-N
MW360.80 g/mol
LogP1.93
Rot. Bonds2

About 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 133435992) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID133435992
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(NC2CCCOc3c(Cl)cccc32)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C17H17ClN4O3/c1-21-15(11(9-19)16(23)22(2)17(21)24)20-13-7-4-8-25-14-10(13)5-3-6-12(14)18/h3,5-6,13,20H,4,7-8H2,1-2H3
InChIKeyZENAUHYVLSAFHL-UHFFFAOYSA-N
XLogP1.93
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 133435992) is 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(NC2CCCOc3c(Cl)cccc32)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is ZENAUHYVLSAFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-21-15(11(9-19)16(23)22(2)17(21)24)20-13-7-4-8-25-14-10(13)5-3-6-12(14)18/h3,5-6,13,20H,4,7-8H2,1-2H3.
What are the key properties of 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 360.80 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 133435992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).